MOE Citations

2018 to Date

Synthesis, In Vitro Antiproliferative Evaluation and Molecular  Docking of New tetrazole-chalcone and tetrazole-pyrazoline Hybrids
Abd ElMonaem, Heidi S; Abdel-Aziz, Naglaa I; Morsy, Mohammad A; Badria, Farid A; ElSenduny, Fardous; El-Ashmawy, Mahmoud B; Moustafa, Mohamed A
Journal of Applied Pharmaceutical Science 8 (5) (201875-87 doi
Taribavirin and 5-Fluorouracil-Loaded Pegylated-Lipid Nanoparticle Synthesis, p38 Docking, and Antiproliferative Effects on MCF-7 Breast Cancer
Abd-Rabou, Ahmed A.; Bharali, Dhruba J.; Mousa, Shaker A.
Pharmaceutical Research 35 (4) (201876 doi
Novel pyrimidine-pyridine hybrids: Synthesis, cyclooxygenase inhibition, anti-inflammatory activity and ulcerogenic liability
Abdelgawad, Mohamed A.; Bakr, Rania B.; Azouz, Amany A.
Bioorganic Chemistry 77 (2018339-348 doi
Design, synthesis, analgesic, anti-inflammatory activity of novel pyrazolones possessing aminosulfonyl pharmacophore as inhibitors of COX-2/5-LOX enzymes: Histopathological and docking studies
Abdelgawad, Mohamed A.; Labib, Madlen B.; Ali, Waleed A. M.; Kamel, Gehan; Azouz, Amany A.; El-Nahass, E. L. Shaymaa
Bioorganic Chemistry (2018doi
Design and development of microemulsion systems of a new antineoplaston A10 analog for enhanced intravenous antitumor activity: In vitro characterization, molecular docking, 125I-radiolabeling and in vivo biodistribution studies
Aboumanei, Mohamed H.; Abdelbary, Aly A.; Ibrahim, Ismail T.; Tadros, Mina I.; El-Kolaly, Mohamed T.
International Journal of Pharmaceutics (2018doi
Rational Solvent Selection for Pharmaceutical Impurity Purge
Abramov, Yuriy A.
Crystal Growth & Design (2018doi
Design, Synthesis and Docking Studies of Flavokawain B Type Chalcones and Their Cytotoxic Effects on MCF-7 and MDA-MB-231 Cell Lines
Abu Bakar, Addila; Akhtar, N. Muhammad; Mohd Ali, Norlaily; Yeap, K. Swee; Quah, K. Ching; Loh, Wan-Sin; Alitheen, B. Noorjahan; Zareen, Seema; Ul-Haq, Zaheer; Shah, A. Syed
Molecules 23 (3) (2018doi
In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene
Abu-Izneid, Tareq; Rauf, Abdur; Shah, Syed Uzair Ali; Wadood, Abdul; Abdelhady, Mohamed I. S.; Nathalie, Priymenko; #xe9; line, Domange; Mansour, Nashwa; Patel, Seema
BioMed Research International 2018 (201811 doi
In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene
Abu-Izneid, Tareq; Rauf, Abdur; Shah, Syed Uzair Ali; Wadood, Abdul; Abdelhady, Mohamed I. S.; Nathalie, Priymenko; #xe9; line, Domange; Mansour, Nashwa; Patel, Seema
BioMed Research International 2018 (201811 doi
A novel homozygous missense variant in NECTIN4 (PVRL4) causing ectodermal dysplasia cutaneous syndactyly syndrome
Ahmad, Farooq; Nasir, Abdul; Thiele, Holger; Umair, Muhammad; Borck, Guntram; Ahmad, Wasim
Annals of Human Genetics (2018doi
Norditerpenoid alkaloids of Delphinium denudatum as cholinesterase inhibitors
Ahmad, Hanif; Ahmad, Shujaat; Ali, Mumtaz; latif, Abdul; Adnan Ali Shah, Syed; Naz, Humera; ur Rahman, Najeeb; Shaheen, Farzana; Wadood, Abdul; Ullah Khan, Hidayat; Ahmad, Manzoor
Bioorganic Chemistry (2018doi
A novel approach of virulome based reverse vaccinology for exploring and validating peptide-based vaccine candidates against the most troublesome nosocomial pathogen: Acinetobacter baumannii
Ahmad, Sajjad; Azam, Syed Sikander
Journal of Molecular Graphics and Modelling (2018doi
Pathogens constancy, Harbinger of Nosocomial Infection Cum Identification of Resistant Genes and Drug Designing
Ahmad, Sana Farooq; Khan, Ibrar; Wadood, Abdul; Azam, Sadiq; Rehman, Noor; Waqas, Muhammad; Bashir, Kashif; Khan, Asaf Ali
Computational Biology and Chemistry (2018doi
Species-Wide Genome Mining of Pseudomonas putida for Potential  Secondary Metabolites and Drug-Like Natural Products Characterization
Aiman, Sara; Shehroz, Muhammad; Munir, Mehwish; Gul, Sahib; Shah, Mohibullah; Khan, Asifullah
Journal of Proteomics and Bioinformatics 11 (1) (20181-7 doi
Synthesis, characterization, and bioactivity of new bisamidrazone derivatives as possible anticancer agents
Al-Qtaitat, Malath A.; El-Abadelah, Mustafa M.; Sabbah, Dima A.; Bardaweel, Sanaa; Sweidan, Kamal; Sabri, Salim S.; Mubarak, Mohammad S.
Medicinal Chemistry Research (2018doi
Synthetic nicotinic/isonicotinic thiosemicarbazides: In vitro urease inhibitory activities and molecular docking studies
Ali, Basharat; Mohammed Khan, Khalid; Arshia; Kanwal; Hussain, Shafqat; Hussain, Safdar; Ashraf, Muhammad; Riaz, Muhammad; Wadood, Abdul; Perveen, Shahnaz
Bioorganic Chemistry (2018doi
Synthesis of nano-sized zeolite-Y functionalized with 5-amino-3-thiomethyl 1H-pyrazole-4-carbonitrile for effective Fe(III)-chelating strategy
Ali, Ibraheem O.; Salama, Tarek M.; Bakr, Mostafa F.; El‐Henawy, Ahmed A.; Lateef, Mohamed Abedel; Guma, Hosni A.
Research on Chemical Intermediates (2018doi
Synthesis, in vitro $$\alpha $$ α -glucosidase inhibitory activity, and in silico study of (E)-thiosemicarbazones and (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives
Ali, Muhammad; Khan, Khalid Mohammed; Salar, Uzma; Ashraf, Mohammed; Taha, Muhammad; Wadood, Abdul; Hamid, Sujhla; Riaz, Muhammad; Ali, Basharat; Shamim, Shahbaz; Ali, Farman; Perveen, Shahnaz
Molecular Diversity (2018doi
Computational Insights into Sulfur-Crosslinking  Enzymatic Mechanisms
Alnakhli, Taqred H.
 PhD Thesis, University of Windsor (2018)
Ligand-induced glutathione transferase degradation as a therapeutic modality: Investigation of a new metal-mediated affinity cleavage strategy for human GSTP1-1
Alqarni, Mohamed Hamed; Muharram, Magdy Mohamed; Labrou, Nikolaos E.
International Journal of Biological Macromolecules (2018doi
Design, Synthesis and Cytotoxic Evaluation of Novel Chalcone Derivatives Bearing Triazolo[4,3-a]-quinoxaline Moieties as Potent Anticancer Agents with Dual EGFR Kinase and Tubulin Polymerization Inhibitory Effects
Alswah, Mohamed; Bayoumi, H. Ashraf; Elgamal, Kamal; Elmorsy, Ahmed; Ihmaid, Saleh; Ahmed, E. Hany
Molecules 23 (1) (2018doi
Design, Synthesis, and Biological Evaluation of Novel 1,3,4-Thiadiazole Derivatives as Potential Antitumor Agents against Chronic Myelogenous Leukemia: Striking Effect of Nitrothiazole Moiety
Altıntop, D. Mehlika; Ciftci, I. Halil; Radwan, O. Mohamed; Sever, Belgin; Kaplancıklı, A. Zafer; Ali, F. Taha; Koga, Ryoko; Fujita, Mikako; Otsuka, Masami; Özdemir, Ahmet
Molecules 23 (1) (2018doi
Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models
Alves, Vinicius M.; Golbraikh, Alexander; Capuzzi, Stephen Joseph; Liu, Kammy; Lam, Wai In; Korn, Daniel; Pozefsky, Diane; Andrade, Carolina Horta; Muratov, Eugene N.; Tropsha, Alexander
Journal of Chemical Information and Modeling (2018doi
Assessment of Drug Binding Potential of Pockets in the NS2B/NS3 Dengue Virus Protein
Amelia, F; Iryani; Sari, P Y; Parikesit, A A; Bakri, R; Toepak, E P; Tambunan, U S F
IOP Conference Series: Materials Science and Engineering 349 (1) (2018012021 doi
Virtual Screening for Dual Hsp90/B-Raf Inhibitors
Anighoro, Andrew; Pinzi, Luca; Rastelli, Giulio; Bajorath, Jürgen
 (20181-11 doi
QSAR, Molecular Docking and Dynamics Studies of Quinazoline  Derivatives as Inhibitor of Phosphatidylinositol 3-Kinase
Arba, Muhammad; Ruslin; Kalsum, Waode Umi; Alroem, Armid; Muzakkar, Muhammad Zakir; Usman, Ida; Tjahjono, Daryono Hadi
Journal of Applied Pharmaceutical Science 8 (5) (20181-9 doi
Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene)thiosemicarbazide
Arshad, Nasima; Ali Channar, Pervaiz; Saeed, Aamer; Farooqi, Shahid Iqbal; Javeed, Aneela; Ali Larik, Fayaz; Ahmad Abbasi, Waqar; Flörke, Ulrich
Journal of Saudi Chemical Society (2018doi
3-Amino-5-pyridin-3-yl-1,2,4-triazole, a novel fluorescence probe for trace analysis of silymarin in bulk material, pharmaceutical dosage forms and human plasma: Further insights on reaction mechanism using computational molecular modeling and NMR spectroscopy
Atia, Noha N.; Ali, Marwa F. B.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018doi
Magnetic molecularly imprinted polymer nanoparticles for simultaneous extraction and determination of 6-mercaptopurine and its active metabolite thioguanine in human plasma
Attallah, Olivia A.; Al-Ghobashy, Medhat A.; Ayoub, Ahmed Taha; Nebsen, Marianne
Journal of Chromatography A (2018doi
Computer-aided design of magnetic molecularly imprinted polymer nanoparticles for solid-phase extraction and determination of levetiracetam in human plasma
Attallah, Olivia A.; Al-Ghobashy, Medhat A.; Ayoub, Ahmed Taha; Tuszynski, Jack Adam; Nebsen, Marianne
RSC Advances 8 (26) (201814280-14292 doi
Dichlorophenylacrylonitriles as AhR Ligands displaying selective breast cancer cytotoxicity in vitro
Baker Jennifer, R.; Gilbert, Jayne; Paula, Stefan; Zhu, Xiao; Sakoff Jennette, A.; McCluskey, Adam
ChemMedChem (2018doi
Comparative analyses and structural insights of the novel cytochrome P450 fusion protein family CYP5619 in Oomycetes
Bamal, Hans Denis; Chen, Wanping; Mashele, Samson Sitheni; Nelson, David R.; Kappo, Abidemi Paul; Mosa, Rebamang Anthony; Yu, Jae-Hyuk; Tuszynski, Jack A.; Syed, Khajamohiddin
Scientific Reports 8 (1) (20186597 doi
Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer
Ban, Fuqiang; Dalal, Kush; LeBlanc, Eric; Morin, Hélène; Rennie Paul, S.; Cherkasov, Artem
Molecular Informatics (2018doi
Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
Barakat, Assem; Al-Majid, Abdullah M.; Al-Qahtany, Bander M.; Ali, M.; Teleb, Mohamed; Al-Agamy, Mohamed H.; Naz, Sehrish; Ul-Haq, Zaheer
Chemistry Central Journal 12 (1) (201829 doi
SYSTEMS AND METHODS OF SELECTING COMPOUNDS WITH REDUCED RISK OF CARDIOTOXICITY USING CARDIAC SODIUM ION CHANNEL MODELS
Barakat, Khaled (Edmonton, CA), Ahmed, Marawan (Edmonton, CA), Ganesan, Aravindhan (Edmonton, CA), Houghton, Michael (Edmonton, CA), Tyrrell, Lorne (Edmonton, CA)
 (2018)
pH-Controlled Liposomes for Enhanced Cell Penetration in Tumor Environment
Barattin, Michela; Mattarei, Andrea; Balasso, Anna; Paradisi, Cristina; Cantù, Laura; Del Favero, Elena; Viitala, Tapani; Mastrotto, Francesca; Caliceti, Paolo; Salmaso, Stefano
ACS Applied Materials & Interfaces (2018doi
Design, synthesis and molecular modeling of new 4-phenylcoumarin derivatives as tubulin polymerization inhibitors targeting MCF-7 breast cancer cells
Batran, Rasha Z.; Kassem, Asmaa F.; Abbas, Eman M. H.; Elseginy, Samia A.; Mounier, Marwa M.
Bioorganic & Medicinal Chemistry (2018doi
Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP)
Bauer, Lisa; Ferla, Salvatore; Head, Sarah A.; Bhat, Shridhar; Pasunooti, Kalyan K.; Shi, Wei Q.; Albulescu, Lucian; Liu, Jun O.; Brancale, Andrea; van Kuppeveld, Frank J. M.; Strating, Jeroen R. P. M.
Antiviral Research (2018doi
Synthesis, crystallization studies and in vitro characterization of novel cinnamic acid derivatives as SmHDAC8 inhibitors for the treatment of Schistosomiasis
Bayer, Theresa; Chakrabarti, Alokta; Lancelot, Julien; Shaik Tajith, B.; Hausmann, Kristin; Melesina, Jelena; Schmidtkunz, Karin; Marek, Martin; Erdmann, Frank; Schmidt, Matthias; Robaa, Dina; Romier, Christophe; Pierce Raymond, J.; Jung, Manfred; Sippl, Wolfgang
ChemMedChem (2018doi
Statistical Models Are Able to Predict Ionic Liquid Viscosity Across a Wide Range of Chemical Functionalities and Experimental Conditions
Beckner, Wesley; Mao, Coco M.; Pfaendtner, Jim
Molecular Systems Design & Engineering (2018doi
The physicochemical properties and tyrosinase inhibitory activity of ectoine and its analogues: A theoretical study
Behazin, Roya; Ebrahimi, Ali
Computational and Theoretical Chemistry 1130 (20186-14 doi
Synthesis, biological evaluation and molecular modeling of novel thienopyrimidinone and triazolothienopyrimidinone derivatives as dual anti-inflammatory antimicrobial agents
Bekhit, Adnan A.; Farghaly, Ahmed M.; Shafik, Ragab M.; Elsemary, Mona M. A.; Bekhit, Alaa El-Din A.; Guemei, Aida A.; El-Shoukrofy, Mai S.; Ibrahim, Tamer M.
Bioorganic Chemistry 77 (201838-46 doi
A B3GALT6 variant in patient originally described as Al-Gazali syndrome and implicating the ER quality control in the mechanism of some β3GalT6-pathy mutations
Ben-Mahmoud, A.; Ben-Salem, S.; Al-Sorkhy, M.; John, A.; Ali, B. R.; Al-Gazali, L.
Clinical Genetics (2018doi
BISPECIFIC HETERODIMERIC FUSION PROTEINS CONTAINING IL-15
Bernett, Matthew (Monrovia, CA, US), Rashid, Rumana (Azusa, CA, US), Desjarlais, John (Pasadena, CA, US), Varma, Rajat (Monrovia, CA, US), Bonzon, Christine (Los Angeles, CA, US)
 (2018)
IL15/IL15Ralpha HETERODIMERIC Fc-FUSION PROTEINS
Bernett, Matthew (Monrovia, CA, US), Rashid, Rumana (Azusa, CA, US), Desjarlais, John (Pasadena, CA, US), Varma, Rajat (Monrovia, CA, US), Bonzon, Christine (Los Angeles, CA, US)
 (2018)
The aminopyridine-3,5-dicarbonitrile core for the design of new non-nucleoside-like agonists of the human adenosine A2B receptor
Betti, Marco; Catarzi, Daniela; Varano, Flavia; Falsini, Matteo; Varani, Katia; Vincenzi, Fabrizio; Ben, Diego Dal; Lambertucci, Catia; Colotta, Vittoria
European Journal of Medicinal Chemistry 150 (2018127-139 doi
Indole Derivatives as Cyclooxygenase Inhibitors: Synthesis, Biological Evaluation and Docking Studies
Bhat, Mashooq; Al-Omar, Mohamed; Raish, Mohammad; Ansari, Mushtaq; Abuelizz, Hatem; Bakheit, Ahmed; Naglah, Ahmed
Molecules 23 (6) (2018doi
Binding agonist for treatment of neurological and other disorders
Bhinder, Tejinder Kaur (Stevenage, GB), Ding, Chong (Shanghai, CN), Feng, Xu (Shanghai, CN), Jiang, Wenqing (Shanghai, CN), Lewis, Alan Peter (Stevenage, GB), Ma, Yingli (Shanghai, CN), Nagappan, Guhan (Shanghai, CN), Parmar, Radha Shah (Stevenage, GB), Qiu, Yangsheng (Shanghai, CN), Yang, Liuqing (Shanghai, CN), Zhang, Qing (Shanghai, CN), Zhou, Yanjiao (Shanghai, CN)
 (2018)
RELATING TO ORGANIC COMPOUNDS
Blondeau, Philippe (Paris, FR), Bresson Boil, Alice (Herblay, FR), Borosy, Andras (Duebendorf, CH), Ropartz-lebel, Celine (Taverny, FR), Brubaker, Michele (Allendale, NJ, US)
 (2018)
Targeted and untargeted analysis of  organic contaminants from  on-site sewage treatment facilities:  Removal, fate and environmental impact
Blum, Kristin
 PhD Thesis, Umeå University (2018)
Predicting Binding Between Main Molecules of Iranian Oliveria decumbens and DPP-4
Bouchentouf, Salim; Talebi, Ebrahim
Tropical Journal of Natural Product Research 2 (2) (2018103-105 doi
Developing and evaluating inhibitors against the RNase H active site of HIV-1 RT
Boyer, Paul L.; Smith, Steven J.; Zhao, Xue Zhi; Das, Kalyan; Gruber, Kevin; Arnold, Eddy; Burke, Terrence R.; Hughes, Stephen H.
Journal of Virology (2018doi
Structure-based design and profiling of novel 17β-HSD14 inhibitors
Braun, Florian; Bertoletti, Nicole; Möller, Gabriele; Adamski, Jerzy; Frotscher, Martin; Guragossian, Nathalie; Madeira Gírio, Patrícia Alexandra; Le Borgne, Marc; Etouatti, Laurent; Falson, Pierre; Müller, Sebastian; Vollmer, Günther; Heine, Andreas; Klebe, Gerhard; Marchais-Oberwinkler, Sandrine
European Journal of Medicinal Chemistry (2018doi
NF-κB inducing kinase is a therapeutic target for systemic lupus erythematosus
Brightbill, Hans D.; Suto, Eric; Blaquiere, Nicole; Ramamoorthi, Nandhini; Sujatha-Bhaskar, Swathi; Gogol, Emily B.; Castanedo, Georgette M.; Jackson, Benjamin T.; Kwon, Youngsu C.; Haller, Susan; Lesch, Justin; Bents, Karin; Everett, Christine; Kohli, Pawan Bir; Linge, Sandra; Christian, Laura; Barrett, Kathy; Jaochico, Allan; Berezhkovskiy, Leonid M.; Fan, Peter W.; Modrusan, Zora; Veliz, Kelli; Townsend, Michael J.; DeVoss, Jason; Johnson, Adam R.; Godemann, Robert; Lee, Wyne P.; Austin, Cary D.; McKenzie, Brent S.; Hackney, Jason A.; Crawford, James J.; Staben, Steven T.; Alaoui Ismaili, Moulay H.; Wu, Lawren C.; Ghilardi, Nico
Nature Communications 9 (1) (2018179 doi
NOVEL ANTI-BAFF ANTIBODIES
Brodeur, Scott Ronald (New Hope, PA, US), Canada, Keith A. (Freehold, NJ, US), Dziegelewski, Michael (Newburgh, NY, US), Gorman, Philip Nicholas (Prospect, CT, US), Gupta, Pankaj (Scarsdale, NY, US), Khalil, Ashraf (Hamden, CT, US), Miglietta, John J. (Bethel, CT, US), Nicoletti, Amy Marie (Derby, CT, US), Pan, Qi (Chappaqua, NY, US), Presky, David (Scottsdale, AZ, US), Singh, Sanjaya (Blue Bell, PA, US), WU, Tao (Tucker, GA, US), Xiao, Haiguang (Ridgefield, CT, US)
 (2018)
Approaches to target tractability assessment
Brown, Kristin K.; Hann, Michael M.; Lakdawala, Ami S.; Santos, Rita; Thomas, Pamela J.; Todd, Kieran
MedChemComm (2018doi
Identification of approved drugs as potent inhibitors of pregnane X receptor activation with differential receptor interaction profiles
Burk, Oliver; Kuzikov, Maria; Kronenberger, Thales; Jeske, Judith; Keminer, Oliver; Thasler, Wolfgang E.; Schwab, Matthias; Wrenger, Carsten; Windshügel, Björn
Archives of Toxicology (2018doi
Plants as sources of natural and recombinant anti-cancer agents
Buyel, J. F.
Biotechnology Advances (2018doi
Molecular Modeling of Potential Dual Inhibitors of HIV Reverse Transcriptase and Integrase
Cabrera, Alberto; Huerta Hernandez, Leonor; Chavez, Daniel; Medina-Franco, Jose L
Computational Molecular Bioscience 8 (1) (201841 doi
In Silico Pharmacoepidemiologic Evaluation of Drug-Induced Cardiovascular Complications using Combined Classifiers
Cai, Chuipu; Fang, Jiansong; Guo, Pengfei; Wang, Qi; Hong, Huixiao; Moslehi, Javid; Cheng, Feixiong
Journal of Chemical Information and Modeling (2018doi
PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials
Carles, Fabrice; Bourg, Stéphane; Meyer, Christophe; Bonnet, Pascal
Molecules 23 (4) (2018doi
Development of novel pyridazinone-based adenosine receptor ligands
Catarzi, Daniela; Varano, Flavia; Falsini, Matteo; Varani, Katia; Vincenzi, Fabrizio; Pasquini, Silvia; Dal Ben, Diego; Colotta, Vittoria
Bioorganic & Medicinal Chemistry Letters (2018doi
Synthesis, anti-Inflammatory screening, molecular docking, and COX-1,2/-5-LOX inhibition profile of some novel quinoline derivatives
Chaaban, Ibrahim; Rizk, Ola H.; Ibrahim, Tamer M.; Henen, Shery S.; El-Khawass, El-Sayeda M.; Bayad, Aida E.; El-Ashmawy, Ibrahim M.; Nematalla, Hisham A.
Bioorganic Chemistry (2018doi
Biochemical characterization in Norway spruce (Picea abies) of SABATH methyltransferases that methylate phytohormones
Chaiprasongsuk, Minta; Zhang, Chi; Qian, Ping; Chen, Xinlu; Li, Guanglin; Trigiano, Robert N.; Guo, Hong; Chen, Feng
Phytochemistry 149 (2018146-154 doi
Methods to Prepare and Employ Binding Site Models for Modulation of Phosphatase Activity and Selectivity Determination
Chan, Thomas (Winchester, MA, US), Ashwell, Mark A. (Carlisle, MA, US), Baker, Jerome F. (Buffalo, NY, US), Palmer, Rocio (North Andover, MA, US), Luo, Xincai (Bear, DE, US)
 (2018)
Limonoids from seeds of Azadirachta indica A. Juss. and their cytotoxic activity
Chen, Jian; Fan, Xiaona; Zhu, Jianhua; Song, Liyan; Li, Zhiwei; Lin, Fei; Yu, Rongmin; Xu, Hanhong; Zi, Jiachen
Acta Pharmaceutica Sinica B (2018doi
Physiological Concentration of Prostaglandin E2 Exerts Anti-inflammatory Effects by Inhibiting Microglial Production of Superoxide Through a Novel Pathway
Chen, Shih-Heng; Sung, Yueh-Feng; Oyarzabal, Esteban A.; Tan, Yu-Mei; Leonard, Jeremy; Guo, Mingri; Li, Shuo; Wang, Qingshan; Chu, Chun-Hsien; Chen, Shiou-Lan; Lu, Ru-Band; Hong, Jau-Shyong
Molecular Neurobiology (2018doi
A sensitive ratiometric fluorescence probe for chymotrypsin activity and inhibitor screening
Chen, Yiping; Cao, Jing; Jiang, Xiaoxue; Pan, Zhizhen; Fu, Nanyan
Sensors and Actuators B: Chemical (2018doi
Structure-guided Discovery of Dual-recognition Chemibodies
Cheng, Alan C.; Doherty, Elizabeth M.; Johnstone, Sheree; DiMauro, Erin F.; Dao, Jennifer; Luthra, Abhinav; Ye, Jay; Tang, Jie; Nixey, Thomas; Min, Xiaoshan; Tagari, Philip; Miranda, Les P.; Wang, Zhulun
Scientific Reports 8 (1) (20187570 doi
A systematic review: Application of in silico models for  antimalarial drug discovery  
Cheoymang, Anurak; Na-Bangchang, Kesara
African Journal of Pharmacy and Pharmacology 12 (13) (2018159-167 doi
Design, Synthesis and Anticancer Studies of Novel Aminobenzazolyl Pyrimidines as Tyrosine Kinase Inhibitors
Chikhale, Rupesh; Thorat, Sonali; Choudhary, Rajan Kumar; Gadewal, Nikhil; Khedekar, Pramod
Bioorganic Chemistry (2018doi
Synthesis, characterization, in-vitro antimicrobial properties, molecular docking and DFT studies of 3-{(E)-[(4,6-dimethylpyrimidin-2-yl)imino]methyl} naphthalen-2-ol and Heteroleptic Mn(II), Co(II), Ni(II) and Zn(II) complexes
Chioma, Festus; Ekennia Anthony, C.; Osowole Aderoju, A.; Okafor Sunday, N.; Ibeji Collins, U.; Onwudiwe Damian, C.; Ujam Oguejiofo, T.
 (2018184 doi
Synthesis, characterization, antimicrobial activity and DFT studies of 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione and its Mn(II), Co(II), Ni(II) and Zn(II) complexes
Chioma, Festus; Ekennia, Anthony C.; Ibeji, Collins U.; Okafor, Sunday N.; Onwudiwe, Damian C.; Osowole, Aderoju A.; Ujam, Oguejiofo T.
Journal of Molecular Structure (2018doi
Study on the Preparation and Antileukemic Activity of New Lipophilic 1-β-D-arabinofuranosylcytosine Derivatives
Chu, Yanyan; Tian, Zhenhua; Hou, Yingwei; Li, Wenbao
Journal of Ocean University of China 17 (2) (2018385-391 doi
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Heifetz, Alexander; Chudyk, Ewa I.; Sarrat, Laurie; Aldeghi, Matteo; Fedorov, Dmitri G.; Bodkin, Mike J.; James, Tim; Southey, Michelle; Robinson, Roger; Morao, Inaki; Heifetz, Alexander
 (2018179-195 doi
Identification of a high affinity binding site for abscisic acid on human lanthionine synthetase component C-like protein 2
Cichero, Elena; Fresia, Chiara; Guida, Lucrezia; Booz, Valeria; Millo, Enrico; Scotti, Claudia; Iamele, Luisa; de Jonge, Hugo; Galante, Denise; De Flora, Antonio; Sturla, Laura; Vigliarolo, Tiziana; Zocchi, Elena; Fossa, Paola
The International Journal of Biochemistry & Cell Biology 97 (201852-61 doi
The First Pentacyclic Triterpenoid Gypsogenin Derivative Exhibiting Anti-ABL1 Kinase and Anti-Chronic Myelogenous Leukemia Activities
Ciftci, Halil Ibrahim; Ozturk, Safiye Emirdag; Ali, Taha F. S.; Radwan, Mohamed O.; Tateishi, Hiroshi; Koga, Ryoko; Ocak, Zeynep; Can, Mustafa; Otsuka, Masami; Fujita, Mikako
Biological and Pharmaceutical Bulletin (2018doi
Design, Synthesis and in Combo Antidiabetic Bioevaluation of Multitarget Phenylpropanoic Acids
Colín-Lozano, Blanca; Estrada-Soto, Samuel; Chávez-Silva, Fabiola; Gutiérrez-Hernández, Abraham; Cerón-Romero, Litzia; Giacoman-Martínez, Abraham; Almanza-Pérez, C. Julio; Hernández-Núñez, Emanuel; Wang, Zhilong; Xie, Xin; Cappiello, Mario; Balestri, Francesco; Mura, Umberto; Navarrete-Vazquez, Gabriel
Molecules 23 (2) (2018doi
Computational Methods to Discover Compounds for the Treatment of Chagas Disease
Cortés-Ruiz, Eduardo M.; Palomino-Hernández, Oscar; Rodríguez-Hernández, Karla Daniela; Espinoza, Bertha; Medina-Franco, José L.
 (2018doi
Methods for Virtual Screening of GPCR Targets: Approaches and Challenges
Heifetz, Alexander; Cross, Jason B.
 (2018233-264 doi
Cloning, molecular modeling and characterization of acidic cellulase from buffalo rumen and its applicability in saccharification of lignocellulosic biomass
Dadheech, Tripti; Shah, Ravi; Pandit, Ramesh; Hinsu, Ankit; Chauhan, Prakram Singh; Jakhesara, Subhash; Kunjadiya, Anju; Rank, Dharamshibhai; Joshi, Chaitanya
International Journal of Biological Macromolecules 113 (201873-81 doi
Targeting RORs nuclear receptors by novel synthetic steroidal inverse agonists for autoimmune disorders
Dal Prà, Matteo; Carta, Davide; Szabadkai, Gyorgy; Suman, Matteo; Frión-Herrera, Yahima; Paccagnella, Nicola; Castellani, Giulia; De Martin, Sara; Ferlin, Maria Grazia
Bioorganic & Medicinal Chemistry (2018doi
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors
Daoud, Ismail; Melkemi, Nadjib; Salah, Toufik; Ghalem, Said
Computational Biology and Chemistry (2018doi
Effect of missing data on multitask prediction methods
de la Vega de León, Antonio; Chen, Beining; Gillet, Valerie J.
Journal of Cheminformatics 10 (1) (201826 doi
The semi-synthesis, biological evaluation and docking analysis of the oxime, hydrazine and hydrazide derivatives of platensimycin
Deng, Youchao; Kang, Dingding; Shi, Jie; Zhou, Wenqing; Sun, Aijun; Ju, Jianhua; Zhu, Xiangcheng; Shen, Ben; Duan, Yanwen; Huang, Yong
MedChemComm (2018doi
Design, synthesis and evaluation of indole derivatives as multifunctional agents against Alzheimer's disease
Denya, Ireen; Malan, Sarel F.; Enogieru, Adaze B.; Omoruyi, Sylvester I.; Ekpo, Okobi E.; Kapp, Erika; Zindo, Frank T.; Joubert, Jacques
MedChemComm (2018doi
Targeting HDAC6 with chemical modulators: catalytic inhibition and  beyond
Deschamps, Nathalie
 PhD Thesis, University of Geneva (2018doi
Fluorometric detection of protein-ligand engagement: The case of phosphodiesterase5
Di Rocco, Giulia; Martinelli, Ilaria; Pacifico, Salvatore; Guerrini, Remo; Cichero, Elena; Fossa, Paola; Franchini, Silvia; Cardarelli, Silvia; Giorgi, Mauro; Sola, Marco; Ponterini, Glauco
Journal of Pharmaceutical and Biomedical Analysis 149 (2018335-342
Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides
Díaz-Eufracio, Bárbara I.; Palomino-Hernández, Oscar; Houghten, Richard A.; Medina-Franco, José L.
Molecular Diversity (2018doi
Ivermectin as an inhibitor of cancer stem‑like cells
Dominguez‑Gomez, G.; Chavez‑Blanco, A.; Medina‑Franco, J.L.; Saldivar‑Gonzalez, F.; Flores‑Torrontegui, Y.; Juarez, M.; Díaz‑Chávez, J.; Gonzalez‑Fierro, A.; Dueñas‑González, A.
Molecular Medicine Reports 17 (2) (20183397-3403 doi
Structural accommodations accompanying splicing of a group II intron RNP
Dong, Xiaolong; Ranganathan, Srivathsan; Qu, Guosheng; Piazza, Carol Lyn; Belfort, Marlene
Nucleic Acids Research (2018doi
Structure-Based Virtual Screening, Compound Synthesis, and Bioassay for the Design of Chitinase Inhibitors
Dong, Yawen; Jiang, Xi; Liu, Tian; Ling, Yun; Yang, Qing; Zhang, Li; He, Xiongkui
Journal of Agricultural and Food Chemistry (2018doi
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
Du, Jiangfeng; Qin, Yaping; Wu, Yahong; Zhao, Wenshan; Zhai, Wenjie; Qi, Yuanming; Wang, Chuchu; Gao, Yanfeng
Cell Communication and Signaling 16 (1) (201825 doi
Effects of secondary carbon supplement on biofilm mediated biodegradation of naphthalene by mutated naphthalene 1, 2-dioxygenase encoded by Pseudomonas putida strain KD9
Dutta, Kunal; Shitiokov, Sergey; Khalifa, Ibrahim; Mal, Arpan; Moulik, Satya Priya; Panda, Amiya Kumar; Ghosh, Chandradipa
Journal of Hazardous Materials (2018doi
Distinctive Inhibition of Alkaline Phosphatase Isozymes by thiazol-2-ylidene-Benzamide Derivatives: Functional insights into their Anticancer Role
Ejaz, Syeda Abida; Saeed, Aamer; Shah, Syed Jawad Ali; Hameed, Abdul; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed
Journal of Cellular Biochemistry (2018doi
Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes
Ekennia Anthony, C.; Osowole Aderoju, A.; Onwudiwe Damian, C.; Babahan, Ilknur; Ibeji Collins, U.; Okafor Sunday, N.; Ujam Oguejiofo, T.
Applied Organometallic Chemistry (2018e4310 doi
Tyrosine Kinase Inhibition Effects of Novel Pyrazolo[1,5-a]pyrimidines and Pyrido[2,3-d]pyrimidines Ligand: Synthesis, Biological Screening and Molecular Modeling Studies
El Sayed, Mardia T.; Hussein, Hoda A.; Elebiary, Nora M.; Hassan, Ghada S.; Elmessery, Shahenda M.; Elsheakh, Ahmed R.; Nayel, Mohamed; Abdel-Aziz, Hatem A.
Bioorganic Chemistry (2018doi
Novel N-substituted 5–aminosalicylamides as dual inhibitors of cyclooxygenase and 5-lipoxygenase enzymes: Synthesis, biological evaluation and docking study
El-Nagar, Mohamed K. S.; Abdu-Allah, Hajjaj H. M.; Salem, Ola I. A.; Kafafy, Abdel-Hamid N.; Farghaly, Hanan S. M.
Bioorganic Chemistry (2018doi
Design, synthesis, molecular docking and anti-hepatocellular carcinoma evaluation of novel acyclic pyridine thioglycosides
Elgemeie, Galal H.; Fathy, Nahed M.; Farag, Ayman B.; Alkhursani, Sheikha A.
Nucleosides, Nucleotides and Nucleic Acids (2018doi
Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking
Ellis, Christopher R.; Kruhlak, Naomi L.; Kim, Marlene T.; Hawkins, Edward G.; Stavitskaya, Lidiya
PLOS ONE 13 (5) (2018e0197734 doi
Novel ionic liquids incorporated pyridazinone-vanillyl motifs: Synthesis, characterization, pharmacological survey and molecular docking
Elshaarawy, Reda F. M.; Soliman, Mohamed H. A.; Zein, Mohamed A. E.; Kheiralla, Zeinab H.; Abd El Bari, Douaa A.
Journal of Molecular Liquids (2018doi
Anticancer evaluation and molecular modeling of multi-targeted kinase inhibitors based pyrido[2,3-d]pyrimidine scaffold
Elzahabi, Heba S. A.; Nossier, Eman S.; Khalifa, Nagy M.; Alasfoury, Rania A.; El-Manawaty, May A.
Journal of Enzyme Inhibition and Medicinal Chemistry 33 (1) (2018546-557 doi
Design and synthesis of novel annulated thienopyrimidines as phosphodiesterase 5 (PDE5) inhibitors
El‐Sharkawy Lina, Y.; El‐Sakhawy Rowaida, A.; Abdel‐Halim, Mohammad; Lee, Kevin; Piazza Gary, A.; Ducho, Christian; Hartmann Rolf, W.; Abadi Ashraf, H.
Archiv der Pharmazie (2018doi
Applied Chemoinformatics: Achievements and Future Opportunities
Engel, T.; Gasteiger, J.
In Applied Chemoinformatics: Achievements and Future Opportunities; Wiley (2018)
Chemoinformatics: Basic Concepts and Methods
Engel, Thomas; Gasteiger, Johann
In Chemoinformatics: Basic Concepts and Methods; John Wiley & Sons (2018)
Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps
Estrada-Tejedor, Roger; Ecker, Gerhard F.
Scientific Reports 8 (1) (20186803 doi
Design and synthesis of estrogen receptor ligands with a 4-heterocycle-4-phenylheptane skeleton
Eto, Ryo; Misawa, Takashi; Noguchi-Yachide, Tomomi; Ohoka, Nobumichi; Kurihara, Masaaki; Naito, Mikihiko; Tanaka, Masakazu; Demizu, Yosuke
Bioorganic & Medicinal Chemistry (2018doi
Binding mode of AIF(370-394) peptide to CypA: insights from NMR, label-free and molecular docking studies
Farina, Biancamaria; Sturlese, Mattia; Mascanzoni, Fabiola; Caporale, Andrea; Monti, Alessandra; Di Sorbo, Gianluigi; Fattorusso, Roberto; Ruvo, Menotti; Doti, Nunzianna
Biochemical Journal (2018doi
Design, Synthesis, and Biological Evaluation of New Azole Derivatives as Potent Aromatase Inhibitors with Potential Effects against Breast Cancer
Farzin, Hadizadeh; Fatemeh, Kalalinia; Mohammad, Jouya; Alireza Khorsand, Komachal; Aboutourabzadeh Seyed, Mohammad; Gholamreza, Karimi; Javad, Behravan; Khalil, Abnous; Leila Etemad & Hossein, Kamali
Anti-Cancer Agents in Medicinal Chemistry 18 (20181-1 doi
The major glucosinolate hydrolysis product in rocket (Eruca sativa L.), sativin, is 1,3-thiazepane-2-thione: Elucidation of structure, bioactivity, and stability compared to other rocket isothiocyanates
Fechner, Jana; Kaufmann, Martin; Herz, Corinna; Eisenschmidt, Daniela; Lamy, Evelyn; Kroh, Lothar W.; Hanschen, Franziska S.
Food Chemistry 261 (201857-65 doi
Molecular Mechanism of Resveratrol’s Lipid Membrane Protection
Fei, Qinqin; Kent, David; Botello-Smith, Wesley M.; Nur, Fariah; Nur, Saadia; Alsamarah, Abdelaziz; Chatterjee, Payal; Lambros, Maria; Luo, Yun
Scientific Reports 8 (1) (20181587 doi
Synthesis, structural characterization, biological evaluation and molecular docking studies of new platinum(II) complexes bearing isocyanides
fereidoonnezhad, Masood; Shahsavari, Hamid R.; abedanzadeh, sedigheh; Nezafati, Ali; Khazali, Ali; Mastrorilli, Piero; Babaghasabha, Mojgan; faghih, zeinab; Faghih, Zahra; Bahemmat, Samira; Beyzavi, M. Hassan
New Journal of Chemistry (2018doi
In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase
Ferla, Salvatore; Netzler, Natalie E.; Ferla, Sebastiano; Veronese, Sofia; Tuipulotu, Daniel Enosi; Guccione, Salvatore; Brancale, Andrea; White, Peter A.; Bassetto, Marcella
Scientific Reports 8 (1) (20184129 doi
Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters
Ferreira, Ricardo J.; Baptista, Rafael; Moreno, Alexis; Madeira, Patricia G.; Khonkarn, Ruttiros; Baubichon-Cortay, Hélène; dos Santos, Daniel J. V. A.; Falson, Pierre; Ferreira, Maria-José U.
Future Medicinal Chemistry (2018doi
QbD Approach by Computer Aided Design and Response Surface Methodology for Molecularly Imprinted Polymer Based on Magnetic Halloysite Nanotubes for Extraction of Norfloxacin from Real Samples
Fizir, Meriem; Wei, Liu; Muchuan, Niu; Itatahin, Asma; mehdi, Yamina Ait; He, Hua; Dramou, Pierre
Talanta (2018doi
QSRR modeling for the chromatographic retention behavior of some β-lactam antibiotics using forward and firefly variable selection algorithms coupled with multiple linear regression
Fouad, Marwa A.; Tolba, Enas H.; El-Shal, Manal A.; El Kerdawy, Ahmed M.
Journal of Chromatography A (2018doi
Synthesis, biological evaluation and molecular modeling of novel azaspiro dihydrotriazines as influenza virus inhibitors targeting the host factor dihydrofolate reductase (DHFR)
Francesconi, Valeria; Giovannini, Luca; Santucci, Matteo; Cichero, Elena; Costi, Maria Paola; Naesens, Lieve; Giordanetto, Fabrizio; Tonelli, Michele
European Journal of Medicinal Chemistry 155 (2018229-243 doi
Design, synthesis and biological evaluation of anti-pancreatic cancer activity of plinabulin derivatives based on the co-crystal structure
Fu, Zhangyu; Hou, Yingwei; Ji, Cunpeng; Ma, Mingxu; Tian, Zhenhua; Deng, Mengyan; Zhong, Lili; Chu, Yanyan; Li, Wenbao
Bioorganic & Medicinal Chemistry (2018doi
SELECTIVE FKBP51 LIGANDS FOR TREATMENT OF PSYCHIATRIC DISORDERS
Gaali, Steffen (Munich, DE), Hausch, Felix (Munich, DE), Kirschner, Alexander (Munich, DE), Feng, Xixi (Munich, DE), Bracher, Andreas (Munich, DE), Ruehter, Gerd (Hamburg, DE)
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Design, synthesis and anticancer evaluation of 1H-pyrazolo[3,4-d]pyrimidine derivatives as potent EGFRWT and EGFRT790M inhibitors and apoptosis inducers
Gaber, Ahmed A.; Bayoumi, Ashraf H.; El-morsy, Ahmed M.; Sherbiny, Farag F.; Mehany, Ahmed B. M.; Eissa, Ibrahim H.
Bioorganic Chemistry (2018doi
Part III: Novel checkpoint kinase 2 (Chk2) inhibitors; design, synthesis and biological evaluation of pyrimidine-benzimidazole conjugates
Galal, Shadia A.; Khattab, Muhammad; Shouman, Samia A.; Ramadan, Raghda; Kandil, Omaima M.; Kandil, Omnia M.; Tabll, Ashraf; El Abd, Yasmine S.; El-Shenawy, Reem; Attia, Yasmin M.; El-Rashedy, Ahmed A.; El Diwani, Hoda I.
European Journal of Medicinal Chemistry 146 (2018687-708 doi
A novel cold-adapted esterase from Enterobacter cloacae: Characterization and improvement of its activity and thermostability via the site of Tyr193Cys
Gao, Haofeng; Li, Chanjuan; Bandikari, Ramesh; Liu, Ziduo; Hu, Nan; Yong, Qiang
Microbial Cell Factories 17 (1) (201845 doi
Comprehensive Insights into Interaction Mechanism between Perfluorodecanoic Acid and Human Serum Albumin
Gao, Sichen; Liu, Rutao
New Journal of Chemistry (2018doi
Identification of phenolic compounds in Eugenia uniflora leaves by FTICR MS in association with different ionization sources
Garcia de Oliveira, Fernanda Mirella; Romao, Wanderson; Kuster, Ricardo
Analytical Methods (2018doi
Determination of the subcellular localization and mechanism of action of ferrostatins in suppressing ferroptosis
Gaschler, Michael M.; Hu, Fanghao; Feng, Huizhong; Linkermann, Andreas; Min, Wei; Stockwell, Brent R.
ACS Chemical Biology (2018doi
Interference of carbidopa and other catechols with reactions catalyzed by peroxidases
Gąsowska-Bajger, Beata; Nishigaya, Yuki; Hirsz-Wiktorzak, Krystyna; Rybczyńska, Anna; Yamazaki, Toshimasa; Wojtasek, Hubert
Biochimica et Biophysica Acta (BBA) (2018doi
Testosterone Complex and Non-Steroidal Ligands of Human Aromatase
Ghosh, Debashis; Egbuta, Chinaza; Lo, Jessica
The Journal of Steroid Biochemistry and Molecular Biology (2018doi
Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus
Giancotti, Gilda; Cancellieri, Michela; Balboni, Andrea; Giustiniano, Mariateresa; Novellino, Ettore; Delang, Leen; Neyts, Johan; Leyssen, Pieter; Brancale, Andrea; Bassetto, Marcella
European Journal of Medicinal Chemistry (2018doi
Mechanism of Action of Mycobacterium tuberculosis Gyrase Inhibitors: A Novel Class of Gyrase Poisons
Gibson, Elizabeth G.; Blower, Tim R.; Cacho, Monica; Bax, Ben David; Berger, James M.; Osheroff, Neil
ACS Infectious Diseases (2018doi
X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential
Gilberg, Erik; Gütschow, Michael; Bajorath, Jürgen
Journal of Medicinal Chemistry (2018doi
X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design
Gilberg, Erik; Stumpfe, Dagmar; Bajorath, Jürgen
ACS Omega 3 (1) (2018106-111 doi
Hybrid Modeling of Pharmaceutical Processes and Process Analytical Technologies
Glassey, Jarka
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Discovery and validation of 2-styryl substituted benzoxazin-4-ones as a novel scaffold for rhomboid protease inhibitors
Goel, Parul; Jumpertz, Thorsten; Tichá, Anežka; Ogorek, Isabella; Mikles, David C.; Hubalek, Martin; Pietrzik, Claus U.; Strisovsky, Kvido; Schmidt, Boris; Weggen, Sascha
Bioorganic & Medicinal Chemistry Letters (2018doi
Selective synthesis of the human drug metabolite 5’-hydroxypropranolol by an evolved self-sufficient peroxygenase
Gomez de Santos, Patricia; Canellas, Marina; Tieves, Florian; Younes, Sabry H. H.; Molina-Espeja, Patricia; Hofrichter, Martin; Hollmann, Frank; Guallar, Victor; Alcalde, Miguel
ACS Catalysis (2018doi
Synthesis and antinociceptive evaluation of bioisosteres and hybrids of naproxen, ibuprofen and paracetamol
González-Trujano, María Eva; Uribe-Figueroa, Gerardo; Hidalgo-Figueroa, Sergio; Martínez, Ana Laura; Déciga-Campos, Myrna; Navarrete-Vazquez, Gabriel
Biomedicine & Pharmacotherapy 101 (2018553-562 doi
Identification of a pyrrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening
Grabowski, Maria; Murgueitio, Manuela S.; Bermudez, Marcel; Rademann, Jörg; Wolber, Gerhard; Weindl, Günther
Biochemical Pharmacology (2018doi
Impaired β-arrestin recruitment and reduced desensitization by non-catechol agonists of the D1 dopamine receptor
Gray, David L.; Allen, John A.; Mente, Scot; O’Connor, Rebecca E.; DeMarco, George J.; Efremov, Ivan; Tierney, Patrick; Volfson, Dmitri; Davoren, Jennifer; Guilmette, Edward; Salafia, Michelle; Kozak, Rouba; Ehlers, Michael D.
Nature Communications 9 (1) (2018674 doi
Prevalence and ancestral origin of the c.1987delC GAA gene mutation causing Pompe disease in Central Mexico
Grijalva-Pérez, Adriana; Esmer, Carmen; Romero-Hidalgo, Sandra; Rojo-Dominguez, Arturo; Rosas-Madrigal, Sandra; Velazquez-Cruz, Rafael; Villarreal-Molina, Teresa; Acuña-Alonzo, Victor; Bravo-Oro, Antonio; Carnevale, Alessandra
Meta Gene 15 (201860-64 doi
Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists
Guariento, Sara; Tonelli, Michele; Espinoza, Stefano; Gerasimov, Andrey S.; Gainetdinov, Raul R.; Cichero, Elena
European Journal of Medicinal Chemistry 146 (2018171-184 doi
Discovery and biological evaluation of novel pyrazolopyridine derivatives as potent and orally available PI3Kδ inhibitors
Hamajima, Toshihiro; Takahashi, Fumie; Kato, Koji; Mukoyoshi, Koichiro; Yoshihara, Kousei; Yamaki, Susumu; Sugano, Yukihito; Moritomo, Ayako; Yamagami, Kaoru; Yokoo, Koji; Fukahori, Hidehiko
Bioorganic & Medicinal Chemistry (2018doi
Bioactivity-guided cut countercurrent chromatography for isolation of lysine-specific demethylase 1 inhibitors from Scutellaria baicalensis Georgi
Han, Chao; Wang, Shanshan; Li, Zhongrui; Chen, Chen; Hou, Jiqin; Xu, Dingqiao; Wang, Ruizhi; Lin, Yaolan; Luo, Jianguang; Kong, Lingyi
Analytica Chimica Acta (2018doi
Computer-aided Discovery of Peptides that Specifically Attack Bacterial Biofilms
Haney, Evan F.; Brito-Sánchez, Yoan; Trimble, Michael J.; Mansour, Sarah C.; Cherkasov, Artem; Hancock, Robert E. W.
Scientific Reports 8 (1) (20181871 doi
In-silico studies of isolated phytoalkaloid against Lipoxygenase: study based on possible correlation
Haroon, Khan; Muhammad, Zafar; Helena, Den-Haan; Horacio Perez-Sanchez & Mohammad Ajmal, Kamal
Combinatorial Chemistry & High Throughput Screening 21 (20181-1 doi
Influenza A virus nucleoprotein is acetylated by histone acetyltransferases, PCAF and GCN5
Hatakeyama, Dai; Shoji, Masaki; Yamayoshi, Seiya; Yoh, Rina; Ohmi, Naho; Takenaka, Shiori; Saitoh, Ayaka; Arakaki, Yumie; Masuda, Aki; Komatsu, Tsugunori; Nagano, Rina; Nakano, Masahiro; Noda, Takeshi; Kawaoka, Yoshihiro; Kuzuhara, Takashi
Journal of Biological Chemistry (2018doi
Multi-Analytical Strategy for Unassigned Peaks Using Physical/Mathematical Separation, Fragmental Rules and Retention Index Prediction: An Example of Sesquiterpene Metabolites Characterization in Cyperus rotundus
He, Min; Yan, Pan; Yang, Zhiyu; Ye, Yin; Cao, Dongsheng; Hong, Liang; Yang, Tianbiao; Pei, Rui
Journal of Pharmaceutical and Biomedical Analysis (2018doi
Synthesis, in vitro coagulation activities and molecular docking studies on three L-histidine amide derivatives
He, Wei; Zhao, Anran; Zou, Jiajia; Luo, Xuan; Lin, Xiao; Wang, Lisheng; Lin, Cuiwu
Chemical Research in Chinese Universities (2018doi
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery
Heifetz, Alexander; Heifetz, Alexander; Southey, Michelle; Morao, Inaki; Townsend-Nicholson, Andrea; Bodkin, Mike J.
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Design, synthesis and evaluation of novel N-hydroxybenzamides/N-hydroxypropenamides incorporating quinazolin-4(3H)-ones as histone deacetylase inhibitors and antitumor agents
Hieu, Doan Thanh; Anh, Duong Tien; Tuan, Nguyen Minh; Hai, Pham-The; Huong, Le-Thi-Thu; Kim, Jisung; Kang, Jong Soon; Vu, Tran Khac; Dung, Phan Thi Phuong; Han, Sang-Bae; Nam, Nguyen-Hai; Hoa, Nguyen-Dang
Bioorganic Chemistry 76 (2018258-267 doi
Structural basis for dual-mode inhibition of the ABC transporter MsbA
Ho, Hoangdung; Miu, Anh; Alexander, Mary Kate; Garcia, Natalie K.; Oh, Angela; Zilberleyb, Inna; Reichelt, Mike; Austin, Cary D.; Tam, Christine; Shriver, Stephanie; Hu, Huiyong; Labadie, Sharada S.; Liang, Jun; Wang, Lan; Wang, Jian; Lu, Yan; Purkey, Hans E.; Quinn, John; Franke, Yvonne; Clark, Kevin; Beresini, Maureen H.; Tan, Man-Wah; Sellers, Benjamin D.; Maurer, Till; Koehler, Michael F. T.; Wecksler, Aaron T.; Kiefer, James R.; Verma, Vishal; Xu, Yiming; Nishiyama, Mireille; Payandeh, Jian; Koth, Christopher M.
Nature (2018doi
Investigation of HSA as a biocompatible coating material for Arsenic Trioxide Nanoparticles
Hoonjan, Maneka; Sachdeva, Geetanjali; Chandra, Sudeshna; Kharkar, Prashant Suresh; Sahu, Niteshkumar; Bhatt, Purvi J.
Nanoscale (2018doi
Triterpenoid Saponins from the Genus Camellia: structures, biological activities, molecular simulation for structure-activity relationship
Hou, Ruyan; Cui, Chuanjian; Zong, Jianfa; Sun, Yue; Zhang, Liang; Ho, Chi-Tang; Wan, Xiaochun
Food & Function (2018doi
Discovery of a novel IL-15 based protein with improved developability and efficacy for cancer immunotherapy
Hu, Qiyue; Ye, Xin; Qu, Xiangdong; Cui, Dongbing; Zhang, Lei; Xu, Zhibin; Wan, Hong; Zhang, Lianshan; Tao, Weikang
Scientific Reports 8 (1) (20187675 doi
Identification of novel agonists and antagonists of the ecdysone receptor by virtual screening
Hu, Xueping; Yin, Bin; Cappelle, Kaat; Swevers, Luc; Smagghe, Guy; Yang, Xinling; Zhang, Li
Journal of Molecular Graphics and Modelling (2018doi
Hydrogen/deuterium exchange mass spectrometry and computational modeling reveal a discontinuous epitope of an antibody/TL1A Interaction
Huang, Richard Y. C.; Krystek, Stanley R.; Felix, Nathan; Graziano, Robert F.; Srinivasan, Mohan; Pashine, Achal; Chen, Guodong
mAbs 10 (1) (201895-103 doi
Design, synthesis and evaluation of genipin derivatives for the treatment of Alzheimer's Disease
Huang, Weijun; Wang, Yujun; Li, Jiaming; Zhang, Yanchun; Ma, Xiaodong; Zhu, Panhu; Zhang, Yang
Chem Biol Drug Des. (2018doi
CHIPMUNK: A virtual synthesizable small molecule library for medicinal chemistry exploitable for protein-protein interaction modulators
Humbeck, Lina; Weigang, Sebastian; Schäfer, Till; Mutzel, Petra; Koch, Oliver
ChemMedChem (2018doi
Synthesis, characterization, computational and biological study of novel azabenzo[a]phenothiazine and azabenzo[b]phenoxazine heterocycles as potential antibiotic agent
Ibeanu, Fidelia N.; Onoabedje, Efeturi A.; Ibezim, Akachukwu; Okoro, Uchechukwu C.
Medicinal Chemistry Research (2018doi
Discovery of Trypanocidal Bioactive Leads by Docking Study, Molecular Dynamic Simulation and In Vivo Screening
Ibezim, Akachukwu; Obi, Chukwunonso B.; Oforkansi, Nneoma M.; Mbah, Chika J.; Nwodo, Ngozi J.
ChemistrySelect 3 (8) (20182386-2389 doi
Design, Synthesis, In-Vitro Thymidine Phosphorylase Inhibition, In-Vivo Antiangiogenic and In-Silico Studies of C-6 substituted dihydropyrimidines
Iftikhar, Fatima; Yoqoob, Farhana; Tabassum, Nida; Saeed Jan, Muhammad; Sadiq, Abdul; Tahir, Saba; Batool, Tahira; Niaz, Basit; Latif Ansari, Farzana; Iqbal Chaudhary, Muhammad; Rashid, Umer
Bioorganic Chemistry (2018doi
Computational structure‐based drug design: Predicting target flexibility
Iglesias, Jelisa; Saen‐oon, Suwipa; Soliva, Robert; Guallar, Victor
Wiley Interdisciplinary Reviews: Computational Molecular Science (2018e1367 doi
Ascorbic acid as DNase I inhibitor in prevention of male infertility
Ilić, Budimir S.; Kolarević, Ana; Kocić, Gordana; Šmelcerović, Andrija
Biochemical and Biophysical Research Communications 498 (4) (20181073-1077 doi
Coupling the core of the anticancer drug etoposide to an oligonucleotide induces topoisomerase II-mediated cleavage at specific DNA sequences
Infante Lara, Lorena; Fenner, Sabine; Ratcliffe, Steven; Isidro-Llobet, Albert; Hann, Michael; Bax, Ben; Osheroff, Neil
Nucleic Acids Research (2018gky072-gky072 doi
Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases
Iqbal, Jamshed; Shah, Syed Jawad Ali
Scientific Reports 8 (1) (20182581 doi
SPECIFIC MODIFICATION OF ANTIBODY WITH IGG-BINDING PEPTIDE
Ito, Yuji (Kagoshima, JP)
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Affinity resins as new tools for identifying target proteins of ascorbic acid
Iwaoka, Yuji; Nishino, Kohei; Ishikawa, Takahiro; Ito, Hideyuki; Sawa, Yoshihiro; Tai, Akihiro
Analyst (2018doi
Synthesis, pharmacological evaluation and docking studies of progesterone and testosterone derivatives as anticancer agents
Jabeen, Muafia; Choudhry, Muhammad Iqbal; Miana, Ghulam Abbas; Rahman, Khondaker Miraz; Rashid, Umer; Khan, Hidayat-ullah; Arshia; Sadiq, Abdul
Steroids (2018doi
Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity
Jain, Sankalp; Kotsampasakou, Eleni; Ecker, Gerhard F.
Journal of Computer-Aided Molecular Design (2018doi
Design, synthesis and evaluation of novel multi-target-directed ligands for treatment of Alzheimer's disease based on coumarin and lipoic acid scaffolds
Jalili-Baleh, Leili; Forootanfar, Hamid; Küçükkılınç, Tuba Tüylü; Nadri, Hamid; Abdolahi, Zahra; Ameri, Alieh; Jafari, Mandana; Ayazgok, Beyza; Baeeri, Maryam; Rahimifard, Mahban; Abbas Bukhari, Syed Nasir; Abdollahi, Mohammad; Ganjali, Mohammad Reza; Emami, Saeed; Khoobi, Mehdi; Foroumadi, Alireza
European Journal of Medicinal Chemistry (2018doi
Novel 3-phenylcoumarin–lipoic acid conjugates as multi-functional agents for potential treatment of Alzheimer's disease
Jalili-Baleh, Leili; Nadri, Hamid; Forootanfar, Hamid; Samzadeh-Kermani, Alireza; Tüylü Küçükkılınç, Tuba; Ayazgok, Beyza; Rahimifard, Mahban; Baeeri, Maryam; Doostmohammadi, Mohsen; Firoozpour, Loghman; Nasir Abbas Bukhari, Syed; Abdollahi, Mohammad; Reza Ganjali, Mohammad; Emami, Saeed; Khoobi, Mehdi; Foroumadi, Alireza
Bioorganic Chemistry (2018doi
A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
Jasper, Julia B.; Humbeck, Lina; Brinkjost, Tobias; Koch, Oliver
Journal of Cheminformatics 10 (1) (201815 doi
Design, synthesis and biological evaluation of new coumarin-dithiocarbamate hybrids as multifunctional agents for the treatment of Alzheimer's disease
Jiang, Neng; Huang, Qichun; Liu, Jing; Liang, Ningsheng; Li, Qing; Li, Qinghua; Xie, Sai-Sai
European Journal of Medicinal Chemistry 146 (2018287-298 doi
CCR5 adopts three homodimeric conformations that control cell surface delivery
Jin, Jun; Momboisse, Fanny; Boncompain, Gaelle; Koensgen, Florian; Zhou, Zhicheng; Cordeiro, Nelia; Arenzana-Seisdedos, Fernando; Perez, Franck; Lagane, Bernard; Kellenberger, Esther; Brelot, Anne
Science Signaling 11 (529) (2018doi
Impact of Intracellular Ionic Strength on Dimer Binding in the NF-kB Inducing Kinase
Jones, Michael R.; Yue, Joshua; Wilson, Angela K.
Journal of Structural Biology (2018doi
Synthesis and biochemical evaluation of two novel N-hydroxyalkylated cyclosporin A analogs
Kahlert, Viktoria; Prell, Erik; Ohlenschlager, Oliver; Melesina, Jelena; Schumann, Michael; Lucke, Christian; Fischer, Gunter; Malesevic, Miroslav
Organic & Biomolecular Chemistry (2018doi
Extracting functional groups of ALLINI to design derivatives of FDA-approved drugs: Inhibition of HIV-1 integrase
Kalathiya, Umesh; Padariya, Monikaben; Baginski, Maciej
Biotechnology and Applied Biochemistry (2018doi
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
Kalinowsky, Lena; Weber, Julia; Balasupramaniam, Shantheya; Baumann, Knut; Proschak, Ewgenij
ACS Omega 3 (5) (20185704-5714 doi
Microbial cyclic β-(1 → 3),(1 → 6)-Glucans as potential drug carriers: Interaction studies between cyclic β-glucans isolated from Bradyrhizobium japonicum and betulinic acid
Kambhampati, Naga Sai Visweswar; Kar, Swayamsiddha; Pinnepalli, Sai Siva Kumar; Chelli, Janardhana; Doble, Mukesh
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018doi
Peptidic Macrocycles
Kamenik, Anna Sophia; Lessel, Uta; Fuchs, Julian E.; Fox, Thomas; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2018doi
Prodrugs, phospholipids and vesicular delivery
Kapoor, Bhupinder; Gupta, Reena; Singh, Sachin Kumar; Gulati, Monica; Singh, Saranjit
Advances in Colloid and Interface Science (2018doi
Structural Characterization of the Interaction of the Fibroblast Growth Factor Receptor with a Small Molecule Allosteric Inhibitor
Kappert, Franziska; Sreeramulu, Sridhar; Jonker, Hendrik R.A.; Richter, Christian; Rogov, Vladimir V.; Proschak, Ewgenij; Hargittay, Bruno; Saxena, Krishna; Schwalbe, Harald
Chem. Eur. J. (2018doi
Spectroscopic studies of the interaction between alprazolam and apo-human serum transferrin as a drug carrier protein
Karimian Amroabadi, Marzieh; Taheri-Kafrani, Asghar; Heidarpoor Saremi, Leily; Rastegari, Ali Asghar
International Journal of Biological Macromolecules 108 (2018263-271 doi
Fragment-Based Ligand Designing
Gore, Mohini; Jagtap, Umesh B.; Katiyar, Shashank P.; Malik, Vidhi; Kumari, Anjani; Singh, Kamya; Sundar, Durai
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The assembly mechanism of coiled-coil domains of the yeast cargo receptors Emp46p/47p and the mutational alteration of pH-dependency of complex formation
Kato, Koichi; Furuhashi, Takahisa; Oda, Akifumi; Kurimoto, Eiji
The Journal of Biochemistry (2018doi
Core Binding Site of a Thioflavin-T-Derived Imaging Probe on Amyloid β Fibrils Predicted by Computational Methods
Kawai, Ryoko; Araki, Mitsugu; Yoshimura, Masashi; Kamiya, Narutoshi; Ono, Masahiro; Saji, Hideo; Okuno, Yasushi
ACS Chemical Neuroscience (2018doi
A new entry into the portfolio of α-glucosidase inhibitors as potent therapeutics for type 2 diabetes: design, bioevaluation and one-pot multi-component synthesis of diamine-bridged coumarinyl oxadiazole conjugates
Kazmi, Madiha; Zaib, Sumera; Ibrar, Aliya; Tayyeba Amjad, Sayyeda; Shafique, Zainab; Mehsud, Saifullah; Saeed, Aamer; Iqbal, Jamshed; Khan, Imtiaz
Bioorganic Chemistry (2018doi
Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor
Khalid, Samra; Hanif, Rumeza; Jabeen, Ishrat; Mansoor, Qaisar; Ismail, Muhammad
PLOS ONE 13 (5) (2018doi
Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation
Khan, Abbas; Saleem, Shoaib; Idrees, Muhammad; Ali, Syed Shujait; Junaid, Muhammad; Chandra Kaushik, Aman; Wei, Dong-Qing
Journal of Molecular Graphics and Modelling 82 (201837-47 doi
Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of 2-chlorobenzoyl thioureas derivatives
Khan, Muhammad Riaz; Zaib, Sumera; Rauf, Muhammad Khawar; Ebihara, Masahiro; Badshah, Amin; Zahid, Muhammad; Nadeem, Muhammad Arif; Iqbal, Jamshed
Journal of Molecular Structure (2018doi
Rational Discovery of (+) (S) Abscisic Acid as a Potential Antifungal Agent: a Repurposing Approach
Khedr, Mohammed A.; Massarotti, Alberto; Mohamed, Maged E.
Scientific Reports 8 (1) (20188565 doi
Design, Synthesis and Investigation of New Diphenyl Substituted Pyridazinone Derivatives as Both Cholinesterase and Aβ-Aggregation Inhibitors
Kilic, Burcu; Erdogan, Merve; Gulcan, Hayrettin O.; Aksakal, Fatma; Oruklu, Nihan; Bagriacik, E. Umit; Dogruer, Deniz S.
Medicinal chemistry (Shariqah (United Arab Emirates)) (2018doi
Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine as a core ring and the investigation of their inhibitory potential on in-vitro acetylcholinesterase and butyrylcholinesterase
Kilic, Burcu; Gulcan, Hayrettin O.; Aksakal, Fatma; Ercetin, Tugba; Oruklu, Nihan; Umit Bagriacik, E.; Dogruer, Deniz S.
Bioorganic Chemistry (2018doi
Carbamates as Potential Prodrugs and a New Warhead for HDAC Inhibition
King, Kristina; Hauser, Alexander-Thomas; Melesina, Jelena; Sippl, Wolfgang; Jung, Manfred
Molecules 23 (2) (2018doi
Unexpected effects of propiconazole, tebuconazole and their mixture on the receptors CAR and PXR in human liver cells
Knebel, Constanze; Neeb, Jannika; Zahn, Elisabeth; Schmidt, Flavia; Carazo, Alejandro; Holas, Ondej; Pavek, Petr; Püschel, Gerhard P.; Zanger, Ulrich M.; Süssmuth, Roderich; Lampen, Alfonso; Marx-Stoelting, Philip; Braeuning, Albert
Toxicological Sciences (2018doi
Use of a Compact Tripodal Tris(bipyridine) Ligand to Stabilize a Single-Metal-Centered Chirality: Stereoselective Coordination of Iron(II) and Ruthenium(II) on a Semirigid Hexapeptide Macrocycle
Kobayashi, Yuka; Hoshino, Masaru; Kameda, Tomoshi; Kobayashi, Kazuya; Akaji, Kenichi; Inuki, Shinsuke; Ohno, Hiroaki; Oishi, Shinya
Inorganic Chemistry (2018doi
Structure activity relationships, multidrug resistance reversal and selectivity of heteroarylphenyl ABCG2 inhibitors
Köhler, Sebastian C.; Vahdati, Sahel; Scholz, Matthias S.; Wiese, Michael
European Journal of Medicinal Chemistry (2018doi
Discovery of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazoles as novel class of corticotropin releasing factor 1 receptor antagonists
Kojima, Takuto; Mochizuki, Michiyo; Takai, Takafumi; Hoashi, Yasutaka; Morimoto, Sachie; Seto, Masaki; Nakamura, Minoru; Kobayashi, Katsumi; Sako, Yuu; Tanaka, Maiko; Kanzaki, Naoyuki; Kosugi, Yohei; Yano, Takahiko; Aso, Kazuyoshi
Bioorganic & Medicinal Chemistry (2018doi
Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously
Kong, De-Xin; Lv, Fang; Hu, Ben; Cao, Li-Min
Molecules 23 (3) (2018doi
Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Pyrazolo[3,4-d]pyrimidines as Potential Telomerase Inhibitors
Kosbar, Tamer R.; Abou-Zeid, Laila; Sofan, Mamdouh A.
Journal of Heterocyclic Chemistry (2018doi
Fluorescent-labeled selective adenosine A2B receptor antagonist enables competition binding assay by flow cytometry
Köse, Meryem; Gollos, Sabrina; Karcz, Tadeusz; Fiene, Amelie; Heisig, Fabian; Behrenswerth, Andrea; Kiec-Kononowicz, Katarzyna J.; Namasivayam, Vigneshwaran; Müller, Christa E.
Journal of Medicinal Chemistry (2018doi
Improved catalytic properties of a serine hydroxymethyl transferase from Idiomarina loihiensis by site directed mutagenesis
Kumar, Ashok; Wu, Gaobing; Wu, Zuo; Liu, Ziduo
International Journal of Biological Macromolecules (2018doi
Computational method for estimating progression saturation of analog series
Kunimoto, Ryo; Miyao, Tomoyuki; Bajorath, Jurgen
RSC Advances 8 (10) (20185484-5492 doi
Molecular docking of 11β-HSD1 with (1,2,4-triazole derivatives)
L.Mostfaoui, L; Merad, M; Ghalem, S; Benmiloud, K
Journal of Computational Chemistry & Molecular Modelling 2 (20181-7 doi
Azole-hydrazone derivatives: Design, synthesis, in vitro biological evaluation, dual EGFR/HER2 inhibitory activity, cell cycle analysis and molecular docking study as anticancer agents
Labib, Madlen B.; Philoppes, John N.; Lamie, Phoebe F.; Ahmed, Esam R.
Bioorganic Chemistry 76 (Supplement C) (201867-80 doi
Design, synthesis of novel isoindoline hybrids as COX-2 inhibitors: anti-inflammatory, analgesic activities and docking study
Labib, Madlen B.; Sharkawi, Souty M. Z.; El-Daly, Mahmoud
Bioorganic Chemistry (2018doi
Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts
Heifetz, Alexander; Labute, Paul
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New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases
Lambertucci, Catia; Marucci, Gabriella; Ben, Diego Dal; Buccioni, Michela; Spinaci, Andrea; Kachler, Sonja; Klotz, Karl-Norbert; Volpini, Rosaria
European Journal of Medicinal Chemistry (2018doi
Design, synthesis, and biological evaluation of novel 1,2-diaryl-4-substituted-benzylidene-5(4H)-imidazolone derivatives as cytotoxic agents and COX-2/LOX inhibitors
Lamie, Phoebe F.; Philoppes, John N.; Rárová, Lucie
Archiv der Pharmazie (2018doi
Design, synthesis and evaluation of resveratrol-indazole hybrids as novel monoamine oxidases inhibitors with amyloid-β aggregation inhibition
Lan, Jin-Shuai; Liu, Yun; Hou, Jian-wei; Yang, Jing; Zhang, Xin-Yu; Zhao, Yuan; Xie, Sai-Sai; Ding, Yue; Zhang, Tong
Bioorganic Chemistry 76 (Supplement C) (2018130-139 doi
New cholinesterase inhibitors for Alzheimer's disease: Structure activity relationship, kinetics and molecular docking studies of 1–butanoyl–3–arylthiourea derivatives
Larik, Fayaz Ali; Shah, Muhammad Shakil; Saeed, Aamer; Shah, Hamid Saeed; Channar, Pervaiz Ali; Bolte, Michael; Iqbal, Jamshed
International Journal of Biological Macromolecules (2018doi
Design, synthesis, molecular modelling and in vitro cytotoxicity analysis of novel carbamate derivatives as inhibitors of Monoacylglycerol lipase
Lauria, Simone; Perrotta, Cristiana; Casati, Silvana; Renzo, Ilaria Di; Ottria, Roberta; Eberini, Ivano; Palazzolo, Luca; Parravicini, Chiara; Ciuffreda, Pierangela
Bioorganic & Medicinal Chemistry (2018doi
3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions
Lee, Sehan; Barron, Mace G.
Journal of Cheminformatics 10 (1) (20182 doi
Molecular Docking Analysis and Biochemical Evaluation of Levansucrase from Sphingobium chungbukense DJ77
Lee, Soo Youn; Shin, Woo-Ri; Sekhon, Simranjeet Singh; Lee, Jin-Pyo; Kim, Young-Chang; Ahn, Ji-Young; Kim, Yang-Hoon
ACS Combinatorial Science (2018doi
Light-Induced Covalent Buffer Adducts to Histidine in a Model Protein
Lei, Ming; Quan, Cynthia; Wang, Y. John; Kao, Yung-Hsiang; Schöneich, Christian
Pharmaceutical Research 35 (3) (201867 doi
Circular exponential amplification of photoinduced electron transfer using hairpin probes, G-quadruplex DNAzyme and silver nanocluster-labeled DNA for ultrasensitive fluorometric determination of pathogenic bacteria
Leng, Xueqi; Wang, Yu; Li, Rongguo; Liu, Su; Yao, Jianzhuang; Pei, Qianqian; Cui, Xuejun; Tu, Yuqin; Tang, Dan; Huang, Jiadong
Microchimica Acta 185 (3) (2018168 doi
Structure‐Activity Relationship Studies on (R)‐PFI‐2 Analogs as Inhibitors of Histone Lysine Methyltransferase SETD7
Lenstra Danny, C.; Damen, Eddy; Leenders Ruben, G. G.; Blaauw Richard, H.; Rutjes Floris, P. J. T.; Wegert, Anita; Mecinovic, Jasmin
ChemMedChem (2018doi
The stereodynamics of macrocyclic succinimide‐thioethers
Lenz, Stefan; Horx, Philip; Geyer, Armin
Journal of Peptide Science (2018e3075 doi
Bacterial Production, Characterization and Protein Modeling of a Novel Monofuctional Isoform of FAD Synthase in Humans: An Emergency Protein?
Leone, Piero; Galluccio, Michele; Barbiroli, Alberto; Eberini, Ivano; Tolomeo, Maria; Vrenna, Flavia; Gianazza, Elisabetta; Iametti, Stefania; Bonomi, Francesco; Indiveri, Cesare; Barile, Maria
Molecules 23 (1) (2018doi
Multigene Family of Pore-Forming Toxins from Sea Anemone Heteractis crispa
Leychenko, Elena; Isaeva, Marina; Tkacheva, Ekaterina; Zelepuga, Elena; Kvetkina, Aleksandra; Guzev, Konstantin; Monastyrnaya, Margarita; Kozlovskaya, Emma
Marine Drugs 16 (6) (2018doi
Synthesis and activity towards Alzheimer's disease in vitro: Tacrine, phenolic acid and ligustrazine hybrids
Li, Guoliang; Hong, Ge; Li, Xinyu; Zhang, Yan; Xu, Zengping; Mao, Lina; Feng, Xizeng; Liu, Tianjun
European Journal of Medicinal Chemistry 148 (2018238-254 doi
Methods for treating pain using antibodies to Kallidin and des-Arg10-Kallidin
Li, Han (Yardley, PA, US), Kominos, Dorothea (Millington, NJ, US), Zhang, Jie (Cambridge, MA, US), Pritsker, Alla (Cambridge, MA, US), Davison, Matthew (Cambridge, MA, US), Baurin, Nicolas (Arpajon, FR), Subramanian, Govindan (Belle Mead, NJ, US), Chen, Xin (Edison, NJ, US)
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Unmasking Fucosylation: from Cell Adhesion to Immune System Regulation and Diseases
Li, Jun; Hsu, Hui-Chen; Mountz, John D.; Allen, John G.
Cell Chemical Biology (2018doi
Optimization of reverse chemical ecology method: false positive binding of Aenasius bambawalei odorant binding protein 1 caused by uncertain binding mechanism
Li, Q. L.; Yi, S. C.; Li, D. Z.; Nie, X. P.; Li, S. Q.; Wang, M. Q.; Zhou, A. M.
Insect Molecular Biology (2018doi
Chapter Eleven
Spies, Marie; Malkova, Anna; Li, Quinn; Folly da Silva Constantino, Laura; Spies, M. Ashley
 (2018243-273 doi
Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark
Li, Yan; Su, Minyi; Liu, Zhihai; Li, Jie; Liu, Jie; Han, Li; Wang, Renxiao
Nature Protocols 13 (2018666 doi
Improving metabolic stability with deuterium: The discovery of HWL‐066, a potent and long‐acting free fatty acid receptor 1 agonists
Liu, Chunxia; Li, Zheng; Shi, Wei; Li, Huilan; Wang, Nasi; Dai, Yuxuan; Liao, Chen; Huang, Wenlong; Qian, Hai
Chemical Biology & Drug Design (2018doi
NO inhibitors function as potential anti-neuroinflammatory agents for AD from the flowers of Inula japonica
Liu, Feng; Dong, Bangjian; Yang, Xueyuan; Yang, Yuling; Zhang, Jie; Jin, Da-Qing; Ohizumi, Yasushi; Lee, Dongho; Xu, Jing; Guo, Yuanqiang
Bioorganic Chemistry (2018doi
Daphnane diterpenoids with nitric oxide inhibitory activities and interactions with iNOS from the leaves of Trigonostemon thyrsoideus
Liu, Feng; Yang, Xueyuan; Liang, Yue; Dong, Bangjian; Su, Guochen; Tuerhong, Muhetaer; Jin, Da-Qing; Xu, Jing; Guo, Yuanqiang
Phytochemistry 147 (201857-67 doi
Regio- and stereoselective synthesis of new spirooxindoles via 1,3-dipolar cycloaddition reaction: Anticancer and molecular docking studies
Lotfy, Gehad; El Ashry, El Sayed H.; Said, Mohamed M.; El Tamany, El Sayed; Abdel Aziz, Yasmine M.; Al-Dhfyan, Abdullah; Al-Majid, Abdullah M.; Barakat, Assem
Journal of Photochemistry and Photobiology B: Biology (2018doi
A Tri-O-Bridged Diels-Alder Adduct from Cortex Mori Radicis
Lu, An-Qi; Chen, Ming-Hua; Gao, Jie; Wang, Lu; Yang, Han-Yu; Li, Lan; Zhang, Bo; He, Hao-Ke; Wang, Su-Juan
Molecules 23 (1) (2018doi
Discovery of potent and novel smoothened antagonists via structure-based virtual screening and biological assays
Lu, Wenfeng; Zhang, Dihua; Ma, Haikuo; Tian, Sheng; Zheng, Jiyue; Wang, Qin; Luo, Lusong; Zhang, Xiaohu
European Journal of Medicinal Chemistry 155 (201834-48 doi
Identification of small molecule compounds targeting the interaction of HIV-1 Vif and human APOBEC3G by virtual screening and biological evaluation
Ma, Ling; Zhang, Zhixin; Liu, Zhenlong; Pan, Qinghua; Wang, Jing; Li, Xiaoyu; Guo, Fei; Liang, Chen; Hu, Laixing; Zhou, Jinming; Cen, Shan
Scientific Reports 8 (1) (20188067 doi
Azo dye with nitrogen donor sets of atoms and its metal complexes: Synthesis, characterization, DFT, biological, anticancer and Molecular docking studies
Mahmoud Walaa, H.; Sayed Fatma, N.; Mohamed Gehad, G.
Applied Organometallic Chemistry 0 (0) (2018doi
Synthesis, characterization, density functional theory, X-ray study, thermal stability, and biological and MOE relevance of metal complexes of griseofulvin
Mahmoud, Walaa H.; Mahmoud, Nessma F.; Mohamed, Gehad G.
Applied Organometallic Chemistry (2018doi
Structure-Based Design and Application of a Nucleotide Coenzyme Mimetic Ligand: Application to the Affinity Purification of Nucleotide Dependent Enzymes
Marinou, Marigianna; Platis, Dimitrios; Ataya, Farid S.; Chronopoulou, Evangelia; Vlachakis, Dimitrios; Labrou, Nikolaos E.
Journal of Chromatography A (2018doi
Capturing antibacterial natural products with in silico techniques
Masalha, Mahmud; Rayan, Mahmoud; Adawi, Azmi; Abdallah, Ziyad; Rayan, Anwar
Molecular Medicine Reports (2018doi
Structure–activity relationships of succinimidyl-Cys-C(O)-Glu derivatives with different near-infrared fluorophores as optical imaging probes for prostate-specific membrane antigen
Matsuoka, Daiko; Watanabe, Hiroyuki; Shimizu, Yoichi; Kimura, Hiroyuki; Yagi, Yusuke; Kawai, Ryoko; Ono, Masahiro; Saji, Hideo
Bioorganic & Medicinal Chemistry (2018doi
Ligand channel in pharmacologically stabilized rhodopsin
Mattle, Daniel; Kuhn, Bernd; Aebi, Johannes; Bedoucha, Marc; Kekilli, Demet; Grozinger, Nathalie; Alker, Andre; Rudolph, Markus G.; Schmid, Georg; Schertler, Gebhard F. X.; Hennig, Michael; Standfuss, Jörg; Dawson, Roger J. P.
Proceedings of the National Academy of Sciences (2018doi
Chemistry-First Approach for Nomination of Personalized Treatment in Lung Cancer
McMillan, Elizabeth A.; Ryu, Myung-Jeom; Diep, Caroline H.; Mendiratta, Saurabh; Clemenceau, Jean R.; Vaden, Rachel M.; Kim, Ju-Hwa; Motoyaji, Takashi; Covington, Kyle R.; Peyton, Michael; Huffman, Kenneth; Wu, Xiaofeng; Girard, Luc; Sung, Yeojin; Chen, Pei-Hsaun; Mallipeddi, Prema L.; Lee, Joo Young; Hanson, Jordan; Voruganti, Sukesh; Yu, Yunku; Park, Sunho; Sudderth, Jessica; DeSevo, Christopher; Muzny, Donna M.; Doddapaneni, HarshaVardhan; Gazdar, Adi; Gibbs, Richard A.; Hwang, Tae-Hyun; Heymach, John V.; Wistuba, Ignacio; Coombes, Kevin R.; Williams, Noelle S.; Wheeler, David A.; MacMillan, John B.; Deberardinis, Ralph J.; Roth, Michael G.; Posner, Bruce A.; Minna, John D.; Kim, Hyun Seok; White, Michael A.
Cell (2018doi
Discovery of a Novel Potent GPR40 Full Agonist
Meegalla, Sanath K.; Huang, Hui; Martin, Tonya; Xu, June; Zhao, Shuyuan; Liu, Jianying; Hall, Meghan; Gunnet, Joe; Wang, Yuanping; Rady, Brian; Silva, Jose; Otieno, Monicah; Arnoult, Eric; Paul Lee, S.; Pocai, Alessandro; Player, Mark R.
Bioorganic & Medicinal Chemistry Letters (2018doi
Serotonin as a Drug Receptor for Li+: A Computational Study
Meek, Autumn R.; Morzycki, Alexander; Carter, Michael D.; Barden, Christopher; Weaver, Donald F.
Canadian Journal of Chemistry (2018doi
Indole-3-Carbonitriles as DYRK1A Inhibitors by Fragment-Based Drug Design
Meine, Rosanna; Becker, Walter; Falke, Hannes; Preu, Lutz; Loaëc, Nadège; Meijer, Laurent; Kunick, Conrad
Molecules 23 (2) (2018doi
The use of molecular descriptors in the development of co-amorphous formulations
Meng-Lund, Helena; Kasten, Georgia; Jensen, Katrine Tarp; Poso, Antti; Pantsar, Tatu; Rades, Thomas; Rantanen, Jukka; Grohganz, Holger
European Journal of Pharmaceutical Sciences 119 (201831-38 doi
Comparative Analysis of Nanobody Sequence and Structure Data
Mitchell, Laura S.; Colwell, Lucy J.
Proteins (2018doi
Structural transition of lactoferrin upon interaction with estradiol as revealed by spectroscopic techniques: a molten globule state investigation
Moastajabodave, Zeinab; Beigoli, Sima; Sharifi Rad, Atena; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of the Iranian Chemical Society (2018doi
Structure-Activity Relationships and Therapeutic Potentials of 5-HT7 Receptor Ligands: An Update
Modica, Maria N.; Lacivita, Enza; Intagliata, Sebastiano; Salerno, Loredana; Romeo, Giuseppe; Pittala, Valeria; Leopoldo, Marcello
Journal of Medicinal Chemistry (2018doi
Anti-inflammatory molecular mechanism of action of [small alpha]-Mangostin, the major xanthone from the pericarp of Garcinia mangostana; an in silico, in vitro and in vivo approach
Mohan, Syam; syam, suvitha; Abdelwahab, Siddig Ibrahim; Thangavel, Neelaveni
Food & Function (2018doi
Degradation of tropoelastin and skin elastin by neprilysin
Mora Huertas, Angela C.; Schmelzer, Christian E. H.; Luise, Chiara; Sippl, Wolfgang; Pietzsch, Markus; Hoehenwarter, Wolfgang; Heinz, Andrea
Biochimie 146 (201873-78 doi
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN THE STUDY OF  PROTEIN-LIGAND INTERACTIONS
Morris, Daniel Leonard
 PhD Thesis, University of Akron (2018)
Synthesis and molecular docking of new roflumilast analogues as preferential-selective potent PDE-4B inhibitors with improved pharmacokinetic profile
Moussa, Bahia A.; El-Zaher, Asmaa A.; El-Ashrey, Mohamed K.; Fouad, Marwa A.
European Journal of Medicinal Chemistry (2018doi
Development of sugar chain-binding single-chain variable fragment antibody to adult T-cell leukemia cells using glyco-nanotechnology and phage display method
Muchima, Kaname; Todaka, Taro; Shinchi, Hiroyuki; Sato, Ayaka; Tazoe, Arisa; Aramaki, Rikiya; Kakitsubata, Yuhei; Yokoyama, Risa; Arima, Naomichi; Baba, Masanori; Wakao, Masahiro; Ito, Yuji; Suda, Yasuo
The Journal of Biochemistry (2018doi
Synthesis, molecular modelling and biological evaluation of tetrasubstituted thiazoles towards cholinesterase enzymes and cytotoxicity studies
Mumtaz, Amara; Shoaib, Muhammad; Zaib, Sumera; Shah, Muhammad Shakil; Bhatti, Huma Aslam; Saeed, Aamer; Hussain, Izhar; Iqbal, Jamshed
Bioorganic Chemistry (2018doi
Analysis of physicochemical properties of drugs included in
Nagai, Junko; Kagaya, Hajime; Uesawa, Yoshihiro
Chem-Bio Informatics Journal 18 (20181-9
A combination of 19F NMR and surface plasmon resonance for site-specific hit selection and validation of fragment molecules that bind to the ATP-binding site of a kinase
Nagatoishi, Satoru; Yamaguchi, Sou; Katoh, Etsuko; Kajita, Keita; Yokotagawa, Takane; Kanai, Satoru; Furuya, Toshio; Tsumoto, Kouhei
Bioorganic & Medicinal Chemistry (2018doi
Structures of jacalin-related lectin PPL3 regulating pearl shell biomineralization
Nakae, Setsu; Shionyu, Masafumi; Ogawa, Tomohisa; Shirai, Tsuyoshi
Proteins: Structure, Function, and Bioinformatics (2018doi
Design and synthesis of 1-(1-benzothiophen-7-yl)-1H-pyrazole, a novel series of G protein-coupled receptor 52 (GPR52) agonists
Nakahata, Takashi; Tokumaru, Kazuyuki; Ito, Yoshiteru; Ishii, Naoki; Setoh, Masaki; Shimizu, Yuji; Harasawa, Toshiya; Aoyama, Kazunobu; Hamada, Teruki; Kori, Masakuni; Aso, Kazuyoshi
Bioorganic & Medicinal Chemistry (2018doi
Benchmark analysis of native and artificial NAD+-dependent enzymes generated by a sequence based design method with or without phylogenetic data
Nakano, Shogo; Motoyama, Tomoharu; Miyashita, Yurina; Ishizuka, Yuki; Matsuo, Naoya; Tokiwa, Hiroaki; Shinoda, Suguru; Asano, Yasuhisa; Ito, Sohei
Biochemistry (2018doi
A secondary RET mutation in the activation loop conferring resistance to vandetanib
Nakaoku, Takashi; Kohno, Takashi; Araki, Mitsugu; Niho, Seiji; Chauhan, Rakhee; Knowles, Phillip P.; Tsuchihara, Katsuya; Matsumoto, Shingo; Shimada, Yoko; Mimaki, Sachiyo; Ishii, Genichiro; Ichikawa, Hitoshi; Nagatoishi, Satoru; Tsumoto, Kouhei; Okuno, Yasushi; Yoh, Kiyotaka; McDonald, Neil Q.; Goto, Koichi
Nature Communications 9 (1) (2018625 doi
Probing ligand structure-activity relationships in pregnane X receptor (PXR): efavirenz and 8-hydroxyefavirenz exhibit divergence in activation
Narayanan, Bhargavi; Lade, Julie; Heck, Carley J. S.; Dietz, Kevin D.; Wade, Herschel V.; Bumpus, Namandje N.
ChemMedChem (2018doi
Target identification of small molecules using large-scale CRISPR-Cas mutagenesis scanning of essential genes
Neggers, Jasper Edgar; Kwanten, Bert; Dierckx, Tim; Noguchi, Hiroki; Voet, Arnout; Bral, Lotte; Minner, Kristien; Massant, Bob; Kint, Nicolas; Delforge, Michel; Vercruysse, Thomas; Baloglu, Erkan; Senapedis, William; Jacquemyn, Maarten; Daelemans, Dirk
Nature Communications 9 (1) (2018502 doi
3D‐quantitative structure‐activity relationship study for the design of novel enterovirus A71 3C protease inhibitors
Nie, Quandeng; Xu, Xiaoyi; Zhang, Qi; Ma, Yuying; Yin, Zheng; Shang, Luqing
Chemical Biology & Drug Design (2018doi
Structure–activity relationships and docking studies of hydroxychavicol and its analogs as xanthine oxidase inhibitors
Nishiwaki, Keiji; Ohigashi, Kanae; Deguchi, Takahiro; Murata, Kazuya; Nakamura, Shinya; Matsuda, Hideaki; Nakanishi, Isao
Chemical and Pharmaceutical Bulletin (2018doi
DGC-specific RHOA mutations maintained cancer cell survival and promoted cell migration via ROCK inactivation
Nishizawa, Takashi; Nakano, Kiyotaka; Harada, Aya; Kakiuchi, Miwako; Funahashi, Shin-Ichi; Suzuki, Masami; Ishikawa, Shumpei; Aburatani, Hiroyuki
Oncotarget 9 (33) (201823198–23207 doi
Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors
Okimoto, Noriaki; Otsuka, Takao; Hirano, Yoshinori; Taiji, Makoto
ACS Omega 3 (4) (20184475-4485 doi
Delineation of the functional properties and the mechanism of action of AA29504, an allosteric agonist and positive allosteric modulator of GABAA receptors
Olander, Emma Rie; Madjroh, Nawid; Bunch, Lennart; Söderhielm, Pella Cecilia; Jensen, Anders A.
Biochemical Pharmacology (2018doi
Synthesis, Antibacterial Activity and Molecular Docking of Substituted Naphthyridines as Potential DNA Gyrase Inhibitors
Omar, Farghaly A.; Abelrasoul, Mariam; Sheha, Mahmoud M.; Hassan, Hoda Y.; Ibrahiem, Yasser Musa
ChemistrySelect 3 (9) (20182604-2612 doi
Engineering a self-sufficient Mycobacterium tuberculosis CYP130 by gene fusion with the reductase-domain of CYP102A1 from Bacillus megaterium
Ortega Ugalde, Sandra; Luirink, Rosa A.; Geerke, Daan P.; Vermeulen, Nico P. E.; Bitter, Wilbert; Commandeur, Jan N. M.
Journal of Inorganic Biochemistry 180 (201847-53 doi
Efficiency of newly prepared thiazole derivatives against some cutaneous fungi
Ouf, Salama A.; Gomha, Sobhi M.; Ewies, Mohamed; Ouf, Ahmed S.; Sharawy, Ihab A.
Bioorganic & Medicinal Chemistry (2018doi
Synthesis, crystal structure, computational analysis and biological properties of 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea and its Ni(II) and Cu(II) complexes
Oyeka, Ebube Evaristus; Asegbeloyin, Jonnie Niyi; Babahan, Ilknur; Eboma, Bernard; Okpareke, Obinna; Lane, Joseph; Ibezim, Akachukwu; Bıyık, H. Halil; Törün, Bahadır; Izuogu, David Chukwuma
Journal of Molecular Structure (2018doi
Characterization of a Prenyltransferase for Iso-A82775C Biosynthesis and Generation of New Congeners of Chloropestolides
Pan, Yuanyuan; Liu, Ling; Guan, Feifei; Li, Erwei; Jin, Jin; Li, Jinyang; Che, Yongsheng; Liu, Gang
ACS Chemical Biology (2018doi
Discovery of 2-aminoimidazole and 2-amino imidazolyl-thiazoles as non-xanthine human adenosine A3 receptor antagonists: SAR and molecular modeling studies
Pandya, Amit N.; Baraiya, Arshi B.; Jalani, Hitesh B.; Pandya, Dhaivat; Kaila, Jitendra C.; Kachler, Sonja; Salmaso, Veronica; Moro, Stefano; Klotz, Karl-Norbert; Vasu, Kamala K.
MedChemComm (2018doi
Identification of Estrogen Receptor α Antagonists from Natural Products via In Vitro and In Silico Approaches
Pang, Xiaocong; Fu, Weiqi; Wang, Jinhua; Kang, De; Xu, Lvjie; Zhao, Ying; Liu, Ai-Lin; Du, Guan-Hua
Oxidative Medicine and Cellular Longevity 2018 (201811 doi
Designing Effective Lead Molecules against  Solid Tumors with Inadequate Treatment Options; The Efficacy Problem
Pantsar, Tatu
 PhD Thesis, University of Eastern Finland (2018)
Modification of Bischler-Möhlau indole derivatives through palladium catalyzed Suzuki reaction as effective cholinesterase inhibitors, their kinetic and molecular docking studies
Parveen, Shaista; Shah, Muhammad Shakil; Zaib, Sumera; Gul, Tayyaba; Khan, Khalid Mohammed; Iqbal, Jamshed; Hassan, Abbas
Bioorganic Chemistry 76 (2018166-176 doi
The Size Matters? A Computational Tool to Design Bivalent Ligands
Pérez-Benito, Laura; Henry, Andrew; Matsoukas, Minos-Timotheos; Lopez, Laura; Pulido, Daniel; Royo, Miriam; Cordomí, Arnau; Tresadern, Gary; Pardo, Leonardo
Bioinformatics (2018doi
Synthesis, crystal structure, molecular docking studies and bio-evaluation of some N4-benzyl-substituted isatin- 3-thiosemicarbazones as urease and glycation inhibitors
Pervez, Humayun; Khan, Nazia; Iqbal, Jamshed; Zaib, Sumera; Yaqub, Muhammad; Tahir Muhammad, Nawaz; Naseer Muhammad, Moazzam
 (2018doi
Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives
Pham The, Hai; Le Thi Thu, Huong
In Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives; (2018doi
Discovery of Selective 2,4-Diaminoquinazoline Toll-like Receptor 7 (TLR 7) Agonists
Pieters, Serge; McGowan, David; Herschke, Florence; Pauwels, Frederik; Stoops, Bart; Last, Stefaan; Embrechts, Werner; Scholliers, Annick; Mostmans, Wendy; Van Dijck, Kris; Van Schoubroeck, Bertrand; Thoné, Tine; De Pooter, Dorien; Fanning, Gregory; Rosauro, Mari Luz; Khamlichi, Mourad Daoubi; Houpis, Yannis; Arnoult, Eric; Jonckers, Tim H. M.; Raboisson, Pierre
Bioorganic & Medicinal Chemistry Letters (2018doi
The Identification of Potent, Selective and Orally Available Inhibitors of Ataxia Telangiectasia Mutated (ATM) Kinase: The Discovery of AZD0156 (8-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one)
Pike, Kurt G.; Barlaam, Bernard; Cadogan, Elaine; Campbell, Andrew; Chen, Yingxue; Colclough, Nicola; Davies, Nichola L.; DeAlmeida, Camila; Degorce, Sébastien L.; Didelot, Myriam; Dishington, Allan; Ducray, Richard; Durant, Stephen T.; Hassall, Lorraine A.; Holmes, Jane L.; Hughes, Gareth D.; MacFaul, Philip A.; Mulholland, Keith R.; McGuire, Thomas M.; Ouvry, Gilles; Pass, Martin; Robb, Graeme R.; Stratton, Natalie; Wang, Zhenhua; Wilson, Joanne; Zhai, Baochang; Zhao, Kang; Al-Huniti, Nidal
Journal of Medicinal Chemistry (2018doi
6-(Ar)Alkylamino-Substituted Uracil Derivatives: Lipid Mimetics with Potent Activity at the Orphan G Protein-Coupled Receptor 84 (GPR84)
Pillaiyar, Thanigaimalai; Köse, Meryem; Namasivayam, Vigneshwaran; Sylvester, Katharina; Borges, Gleice; Thimm, Dominik; von Kügelgen, Ivar; Müller, Christa E.
ACS Omega 3 (3) (20183365-3383 doi
Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding
Heifetz, Alexander; Potterton, Andrew; Heifetz, Alexander; Townsend-Nicholson, Andrea
 (2018335-343 doi
Molecular Docking Simulation of Neuraminidase Influenza A Subtype H1N1 with Potential Inhibitor of Disulfide Cyclic Peptide (DNY, NNY, LRL)
Putra, R P; Imaniastuti, R; Nasution, M A F; Kerami, Djati; Tambunan, U S F
IOP Conference Series: Materials Science and Engineering 349 (1) (2018012052 doi
Identification of novel N1-(2-aryl-1, 3-thiazolidin-4-one)-N3-aryl ureas showing potent multi-tyrosine kinase inhibitory activities
Qi, Baohui; Yang, Ying; He, Huan; Yue, Xupeng; Zhou, Yuting; Zhou, Xing; Chen, Yuying; Liu, Min; Zhang, Anmian; Wei, Fachang
European Journal of Medicinal Chemistry 146 (2018368-380 doi
Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling
Qiu, Tianyi; Wu, Dingfeng; Qiu, Jingxuan; Cao, Zhiwei
Journal of Cheminformatics 10 (1) (201821 doi
Design, Synthesis, and Docking Studies of Novel Dimethyl Triazene Incorporated Thiazolyl Pyrazolines for Anticancer Activity
Ravula, Parameshwar; Vamaraju Harinadha, Babu; Paturi, Manichandrika; Bodige, Srinu; Gulipalli Kali, Charan; Narendra Sharath Chandra, J. N.
Journal of Heterocyclic Chemistry 0 (0) (2018doi
Anti-hepatitis C virus activity and synergistic effect of Nymphaea alba extracts and bioactive constituents in liver infected cells.
Rehman, S; Ashfaq, U A; Ijaz, B; Riazuddin, S
Microbial Pathogenesis (2018doi
Microdialysis combined with RRLC–MS/MS for the pharmacokinetics of two major alkaloids of Bi qi capsule and the potential roles of P-gp and BCRP on their penetration
Ren, Tiankun; Li, Menglin; Zheng, Hao; Liu, Wenwei; Zhang, Jinlan
Journal of Chromatography B (2018doi
Design and Synthesis of Imidazo[1,2‐a]pyridines with Carboxamide Group Substitution and In silico Evaluation of their Interaction with a LuxR‐type Quorum Sensing Receptor
Reynoso Lara Juan, Emmanuel; Salgado‐Zamora, Héctor; Bazin, Marc‐Antoine; Campos‐Aldrete María, Elena; Marchand, Pascal
Journal of Heterocyclic Chemistry (2018doi
Design, synthesis, and molecular docking of novel indole scaffold-based VEGFR-2 inhibitors as targeted anticancer agents
Roaiah, Hanaa M.; Ghannam, Iman A. Y.; Ali, Islam H.; El Kerdawy, Ahmed M.; Ali, Mamdouh M.; Abbas, Safinaz E. S.; El-Nakkady, Sally S.
Archiv der Pharmazie (2018doi
Mechanisms and clinical activity of an EGFR and HER2 exon 20–selective kinase inhibitor in non–small cell lung cancer
Robichaux, Jacqulyne P.; Elamin, Yasir Y.; Tan, Zhi; Carter, Brett W.; Zhang, Shuxing; Liu, Shengwu; Li, Shuai; Chen, Ting; Poteete, Alissa; Estrada-Bernal, Adriana; Le, Anh T.; Truini, Anna; Nilsson, Monique B.; Sun, Huiying; Roarty, Emily; Goldberg, Sarah B.; Brahmer, Julie R.; Altan, Mehmet; Lu, Charles; Papadimitrakopoulou, Vassiliki; Politi, Katerina; Doebele, Robert C.; Wong, Kwok-Kin; Heymach, John V.
Nature Medicine (2018doi
Characterization of HIV-2 susceptibility to protease and entry
Rodrigues Martins, Andreia
 PhD Thesis, Universidade de Lisboa (2018)
Prediction of Compound Profiling Matrices Using Machine Learning
Rodríguez-Pérez, Raquel; Miyao, Tomoyuki; Jasial, Swarit; Vogt, Martin; Bajorath, Jürgen
ACS Omega 3 (4) (20184713-4723 doi
Synthesis of C-ring-modified blebbistatin derivatives and evaluation of their myosin II ATPase inhibitory potency
Roman, Bart I.; Verhasselt, Sigrid; Mangodt, Christophe W.; De Wever, Olivier; Stevens, Christian V.
Bioorganic & Medicinal Chemistry Letters (2018doi
Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5
Rossi Sebastiano, Matteo; Doak, Bradley C.; Backlund, Maria; Poongavanam, Vasanthanathan; Over, Björn; Ermondi, Giuseppe; Caron, Giulia; Matsson, Pär; Kihlberg, Jan
Journal of Medicinal Chemistry (2018doi
Synthesis, Antibacterial and Antileishmanial Activity, Cytotoxicity, and Molecular Docking of New Heteroleptic Copper(I) Complexes with Thiourea Ligands and Triphenylphosphine
Saeed, A.; Larik, F. A.; Jabeen, F.; Mehfooz, H.; Ghumro, S. A.; El-Seedi, H. R.; Ali, M.; Channar, P. A.; Ashraf, H.
Russian Journal of General Chemistry 88 (3) (2018541-550 doi
Synthesis of new triterpenic monomers and dimers as potential antiproliferative agents and their molecular docking studies
Saeed, Aasim; Hussain, Hidayat; Shamraiz, Umair; Rehman, Najeeb Ur; Khan, Husain Yar; Badshah, Amin; Heller, Lucie; Csuk, René; Ali, Majid; Khan, Ajmal; Al-Harrasi, Ahmed
European Journal of Medicinal Chemistry 143 (2018948-957 doi
Quantitative Structure–Cytotoxicity Relationship of 2-Azolylchromones
Sakagami, Hiroshi; Okudaira, Noriyuki; Uesawa, Yoshihiro; Takao, Koichi; Kagaya, Hajime; Sugita, Yoshiaki
Anticancer Research 38 (2) (2018763-770
APOBEC3B Nuclear Localization Requires two Distinct N-Terminal Domain Surfaces
Salamango, Daniel J.; McCann, Jennifer L.; Demir, Özlem; Brown, William L.; Amaro, Rommie E.; Harris, Reuben S.
Journal of Molecular Biology (2018doi
DESIGN, SYNTHESIS, CHARACTERIZATION AND  COMPUTATIONAL DOCKING STUDIES OF NOVEL SULFONAMIDE DERIVATIVES
Saleem, Hira; Maryam, Arooma; Bokhari, Saleem Ahmed; Ashiq, Ayesha; Rauf, Sadaf Abdul; Khalid, Rana Rehan; Qureshi, Fahim Ashraf; Siddiqi, Abdul Rauf
EXCLI Journal 17 (2018169-180 doi
Molecular modelling and Synthesis of Spiroimidazolidine-2,4-diones with Dual Activities as Hypoglycemic Agents and Selective Inhibitors of Aldose Reductase
Salem, Manar G.; Abdel Aziz, Yasmine M.; Elewa, Marwa; Elshihawy, Hosam A.; Said, Mohamed M.
Bioorganic Chemistry (2018doi
Molecular Modeling Interaction Between Enzyme Diabetes Type 2 Dipeptidyl- Peptidase (DPP-4) and Main Compound of Cinnamon
Sali, Bouchentouf; Said, Ghalem; Noureddine, Missoum; Hocine, Allali
Current Enzyme Inhibition 14 (1) (201861-66 doi
Computational Analysis of Solvent Inclusion in Docking Studies of Protein–Glycosaminoglycan Systems
Gore, Mohini; Jagtap, Umesh B.; Samsonov, Sergey A.
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Radioiodination and bioevaluation of rolipram as a tracer for brain imaging: In silico study, molecular modeling and gamma scintigraphy
Sanad, M. H.; Farag, A. B.; Salama, Dina H.
Journal of Labelled Compounds and Radiopharmaceuticals (2018n/a-n/a doi
Structure activity relationship (SAR) and quantitative structure activity relationship (QSAR) studies showed plant flavonoids as potential inhibitors of dengue NS2B-NS3 protease
Sarwar, Muhammad Waseem; Riaz, Adeel; Dilshad, Syed Muhammad Raihan; Al-Qahtani, Ahmed; Nawaz-Ul-Rehman, Muhammad Shah; Mubin, Muhammad
BMC Structural Biology 18 (1) (20186 doi
OPTIMAL SOYBEAN LOCI
Sastry-dent, Lakshmi (Avon, IN, US), Cao, Zehui (Carmel, IN, US), Sriram, Shreedharan (Indianapolis, IN, US), Webb, Steven R. (Westfield, IN, US), Camper, Debra L. (Indianapolis, IN, US), Ainley, Michael W. (Carmel, IN, US)
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Quantitative Structure-Activity Modelling of Toxic Compounds
Gothandam, K. M.; Ranjan, Shivendu; Dasgupta, Nandita; Ramalingam, Chidambaram; Lichtfouse, Eric; Satpathy, Raghunath
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The Effect of Single Nucleotide Polymorphisms in Apolipoprotein(a) KIV Types 6-9 on  Lipoprotein(a) Particle Assembly and Apolipoprotein(a) Secretion In Vitro
Sayegh, Sera
 PhD Thesis, University of Windsor (2018)
Comparative Evaluation of Covalent Docking Tools
Scarpino, Andrea; Ferenczy, Gyorgy G.; Keserű, György M.
Journal of Chemical Information and Modeling (2018doi
Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity
Schaller, David; Gündüz, Miyase Gözde; Zhang, Fang Xiong; Zamponi, Gerald W.; Wolber, Gerhard
European Journal of Medicinal Chemistry 155 (20181-12 doi
Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity
Schkeryantz, Jeffery M.; Chen, Qi; Ho, Joseph D.; Atwell, Shane; Zhang, Aiping; Vargas, Michelle C.; Wang, Jing; Monn, James A.; Hao, Junliang
Bioorganic & Medicinal Chemistry Letters (2018doi
Pharmacological blockade of ASCT2-dependent glutamine transport leads to antitumor efficacy in preclinical models
Schulte, Michael L.; Fu, Allie; Zhao, Ping; Li, Jun; Geng, Ling; Smith, Shannon T.; Kondo, Jumpei; Coffey, Robert J.; Johnson, Marc O.; Rathmell, Jeffrey C.; Sharick, Joe T.; Skala, Melissa C.; Smith, Jarrod A.; Berlin, Jordan; Washington, M. Kay; Nickels, Michael L.; Manning, H. Charles
Nature Medicine (2018doi
Hybrid Model Identification and Discrimination with Practical Examples from the Chemical Industry
Schuppert, Andreas; Mrziglod, Thomas
 (201863
Computer-Aided Drug Design Studies in Food Chemistry
Holban, Alina Maria; Scotti, Luciana; Júnior, Francisco J. B. M.; Ishiki, Hamilton M.; Ribeiro, Frederico F.; Duarte, Marcelo C.; Santana, Gracielle S.; Oliveira, Tiago B.; de Fátima Formiga Melo Diniz, Margareth; Quintans-Júnior, Lucindo J.; Scotti, Marcus T.
 (2018261-297 doi
Structure–activity Relationship Study of Cyclic Pentapeptide Ligands for Atypical Chemokine Receptor 3 (ACKR3)
Sekiguchi, Haruka; Kuroyanagi, Tomoko; Rhainds, David; Kobayashi, Kazuya; Kobayashi, Yuka; Ohno, Hiroaki; Heveker, Nikolaus; akaji, kenichi; Fujii, Nobutaka; Oishi, Shinya
Journal of Medicinal Chemistry (2018doi
Stereodivergent Synthesis of 5-Aminopipecolic Acids and Application in the Preparation of a Cyclic RGD Peptidomimetic as a Nanomolar [small alpha]V[small beta]3 Integrin Ligand
Sernissi, Lorenzo; Ricci, Luciano; Scarpi, Dina; Bianchini, Francesca; Arosio, Daniela; Contini, Alessandro; Occhiato, Ernesto Giovanni
Organic & Biomolecular Chemistry (2018doi
Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents
Shah, Khushbu; Lin, Xin; Queener, Sherry F.; Cody, Vivian; Pace, Jim; Gangjee, Aleem
Bioorganic & Medicinal Chemistry (2018doi
A cheminformatic insight into the differences between terrestrial and marine originated natural products
Shang, Jun; Hu, Ben; Wang, Junmei; Zhu, Feng; Kang, Yu; Li, Dan; Sun, Huiyong; Kong, De-Xin; Hou, Tingjun
Journal of Chemical Information and Modeling (2018doi
Transcriptional analysis and molecular dynamics simulations reveal the mechanism of toxic metals removal and efflux pumps in Lysinibacillus sphaericus OT4b.31
Shaw, Dario Rangel; Dussan, Jenny
International Biodeterioration & Biodegradation 127 (201846-61 doi
BAG3 promotes tumour cell proliferation by regulating EGFR signal transduction pathways in triple negative breast cancer
Shields, Sarah; Conroy, Emer; O’Grady, Tony; McGoldrick, Alo; Connor, Kate; Ward, Mark P.; Useckaite, Zivile; Dempsey, Eugene; Reilly, Rebecca; Fan, Yue; Chubb, Anthony; Matallanas, David Gomez; Kay, Elaine W.; O’Connor, Darran; McCann, Amanda; Gallagher, William M.; Coppinger, Judith A.
Oncotarget 9 (21) (2018doi
Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as “Doorstop” for NADPH Entry
Silvestri, Ilaria; Lyu, Haining; Fata, Francesca; Boumis, Giovanna; Miele, Adriana E.; Ardini, Matteo; Ippoliti, Rodolfo; Bellelli, Andrea; Jadhav, Ajit; Lea, Wendy A.; Simeonov, Anton; Chen, Qing; Arner, Elias S. J.; Thatcher, Gregory R. J.; Petukhov, Pavel A.; Williams, David L.; Angelucci, Francesco
ACS Chemical Biology (2018doi
A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing
Simoben, V. Conrad; Robaa, Dina; Chakrabarti, Alokta; Schmidtkunz, Karin; Marek, Martin; Lancelot, Julien; Kannan, Srinivasaraghavan; Melesina, Jelena; Shaik, B. Tajith; Pierce, J. Raymond; Romier, Christophe; Jung, Manfred; Sippl, Wolfgang
Molecules 23 (3) (2018doi
Chapter 1
Skariyachan, Sinosh; Garka, Shruthi
 (20181-29 doi
Inhibition of aldose reductase activity by Cannabis sativa chemotypes extracts with high content of cannabidiol or cannabigerol
Smeriglio, Antonella; Giofrè, Salvatore V.; Galati, Enza M.; Monforte, Maria T.; Cicero, Nicola; D'Angelo, Valeria; Grassi, Gianpaolo; Circosta, Clara
Fitoterapia (2018doi
Potential roles of inorganic phosphate on the progression of initially bound glucopyranose toward the nonenzymatic glycation of human hemoglobin: mechanistic diversity and impacts on site selectivity
Smith, Brandy A.; Mottishaw, Christina R.; Hendricks, Andria J.; Mitchell, Jason; Becker, Stephanie; Ropski, Pamela S.; Park, Bomina; Finkbeiner-Caufield, Marie; Garay-Nontol, Barbara; Holman, R. W.; Rodnick, Kenneth J.
Cogent Biology (2018doi
Efficacies of Cabotegravir and Bictegravir against drug-resistant HIV-1 integrase mutants
Smith, Steven J.; Zhao, Xue Zhi; Burke, Terrence R.; Hughes, Stephen H.
Retrovirology 15 (1) (201837 doi
Probing the binding of lomefloxacin to a calf thymus DNA-histone H1 complex by multi-spectroscopic and molecular modeling techniques
Sohrabi, Tahmineh; Hosseinzadeh, Maral; Beigoli, Sima; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of Molecular Liquids 256 (2018127-138 doi
In search of the optimal macrocyclization site for neurotensin
Sousbie, Marc; Besserer-Offroy, Élie; Brouillette, Rebecca; Longpré, Jean-Michel; Leduc, Richard; Sarret, Philippe; Marsault, Éric
ACS Medicinal Chemistry Letters (2018doi
Complete On/Off Responsive ParaCEST MRI Contrast Agents for Copper and Zinc
Srivastava, Kriti; Ferrauto, Giuseppe; Harris, Sarah; Longo, Dario Livio; Botta, Mauro; Aime, Silvio; Pierre, Valerie
Dalton Transactions (2018doi
The Antiviral Potential of Host Protease Inhibitors
Böttcher-Friebertshäuser, Eva; Garten, Wolfgang; Klenk, Hans Dieter; Steinmetzer, Torsten; Hardes, Kornelia
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Synthesis, molecular modelling studies and biological evaluation of new oxoeoicosanoid receptor 1 agonists
Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; Rodríguez-Espigares, Ismael; Giorgino, Toni; Primdahl, Karoline G.; Vik, Anders; Stenstrøm, Yngve; Selent, Jana; Vidar Hansen, Trond
Bioorganic & Medicinal Chemistry (2018doi
Alashinol H, an epoxylignan with an unusual six-membered cyclic hemiacetal from Syringa pinnatifolia
Su, Guozhu; Jiao, Shungang; Zhang, Ruifei; Li, Li; Chen, Suyile; Tu, Pengfei; Chaia, Xingyun
Tetrahedron Letters (2018doi
Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease
Subramaniyan, Vijayakumar; Mathiyalagan, Sathiya; Praveenkumar, Arulmozhi; Srinivasan, Prabhu; Palani, Manogar; Ravichandran, Vinothkannan; Nallasamy, Parameswari
In Silico Pharmacology 6 (1) (20183 doi
Seco-labdane diterpenoids from the leaves of Callicarpa nudiflora showing nitric oxide inhibitory activity
Sun, Xiaocong; Liu, Feng; Yang, Xueyuan; Wang, Jinghan; Dong, Bangjian; Xie, Chunfeng; Jin, Da-Qing; Zhang, Jie; Lee, Dongho; Ohizumi, Yasushi; Xu, Jing; Guo, Yuanqiang
Phytochemistry 149 (201831-41 doi
Synthesis of novel deazapurine analogues bearing a 1H‐pyrazolo[3,4‐b]pyridin‐3(2H)‐one core and their biological activity
Supe, Linda; Ejaz, Abida; Mahmood, Abid; Hein, Martin; Iaroshenko, Viktor; Villinger, Alexander; Lecka, Joanna; Sevigny, Jean; Iqbal, Jamshed; Langer, Peter
European Journal of Organic Chemistry (2018doi
Chalcones and bis-chalcones: As potential α-amylase inhibitors; synthesis, in vitro screening, and molecular modelling studies
Tajudeen Bale, Adebayo; Mohammed Khan, Khalid; Salar, Uzma; Chigurupati, Sridevi; Fasina, Tolulope; Ali, Farman; Kanwal; Wadood, Abdul; Taha, Muhammad; Sekhar Nanda, Sitanshu; Ghufran, Mehreen; Perveen, Shahnaz
Bioorganic Chemistry 79 (2018179-189 doi
3-(E)-Styryl-2H-chromene derivatives as potent and selective monoamine oxidase B inhibitors
Takao, Koichi; Yahagi, Hideaki; Uesawa, Yoshihiro; Sugita, Yoshiaki
Bioorganic Chemistry 77 (2018436-442 doi
Ridaifen-F conjugated with cell-penetrating peptides inhibits intracellular proteasome activities and induces drug-resistant cell death
Tanaka, Makoto; Zhu, Yunhao; Shionyu, Masafumi; Ota, Nozomi; Shibata, Natsumi; Watanabe, Chihiro; Mizusawa, Akihito; Sasaki, Ryuzo; Mizukami, Tamio; Shiina, Isamu; Hasegawa, Makoto
European Journal of Medicinal Chemistry 146 (2018636-650 doi
GPCR Homology Model Generation for Lead Optimization
Heifetz, Alexander; Tautermann, Christofer S.
 (2018115-131 doi
Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies
Temraz, Mohamed G.; Elzahhar, Perihan A.; El-Din A. Bekhit, Alaa; Bekhit, Adnan A.; Labib, Hala F.; Belal, Ahmed S. F.
European Journal of Medicinal Chemistry (2018doi
Biological activity and interaction mechanism of the diketopiperazine derivatives as tubulin polymerization inhibitors
Tian, Zhenhua; Chu, Yanyan; Wang, Hui; Zhong, Lili; Deng, Mengyan; Li, Wenbao
RSC Advances 8 (2) (20181055-1064 doi
Synthesis of 3-aza[4.4.3]propellanes with high σ1 receptor affinity
Torres-Gómez, Héctor; Daniliuc, Constantin; Schepmann, Dirk; Wünsch, Bernhard
Bioorganic & Medicinal Chemistry (2018doi
Advancement and prospects of bioinformatics analysis for studying bioactive peptides from food-derived protein: sequence, structure, and functions
Tu, Maolin; Cheng, Shuzhen; Lu, Weihong; Du, Ming
TrAC Trends in Analytical Chemistry (2018doi
Modelling Platinum(II)
Turner, Matthew
 PhD Thesis, University of Cardiff (2018)
Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide
Turner, Matthew; Mutter, Shaun T.; Deeth, Robert J.; Platts, James A.
PLOS ONE 13 (3) (2018e0193668 doi
Quantitative Structure–Cytotoxicity Relationship of Cinnamic Acid Phenetyl Esters
Uesawa, Yoshihiro; Sakagami, Hiroshi; Okudaira, Noriyuki; Toda, Kazuhiro; Takao, Koichi; Kagaya, Hajime; Sugita, Yoshiaki
Anticancer Research 38 (2) (2018817-823
Quantitative Structure–Cytotoxicity Relationship of Furo[2,3-b]chromones
Uesawa, Yoshihiro; Sakagami, Hiroshi; Shi, Haixia; Hirose, Maria; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 38 (6) (20183283-3290 doi
Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors
Ul-Haq, Zaheer; Ashraf, Sajda; Bkhaitan, Majdi M.
Journal of Biomolecular Structure and Dynamics (20181-32 doi
Identification of novel L2HGDH mutation in a large consanguineous Pakistani family- a case report
Ullah, Muhammad Ikram; Nasir, Abdul; Ahmad, Arsalan; Harlalka, Gaurav Vijay; Ahmad, Wasim; Hassan, Muhammad Jawad; Baple, Emma L.; Crosby, Andrew H.; Chioza, Barry A.
BMC Medical Genetics 19 (1) (201825 doi
Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier
Usman, Faisal; Khalil, Ruqaiya; Ul-Haq, Zaheer; Nakpheng, Titpawan; Srichana, Teerapol
AAPS PharmSciTech (2018doi
Synthesis, biological evaluation, and docking studies of some 5-chloro-2(3H)-benzoxazolone Mannich bases derivatives as cholinesterase inhibitors
Uysal, Sirin; Parlar, Sulunay; Tarikogullari, Ayse H.; Aydin Kose, Fadime; Alptuzun, Vildan; Soyer, Zeynep
Archiv der Pharmazie (20181700273-n/a doi
Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1
Varnes, Jeffrey G.; Xiong, Hui; Forst, Janet M.; Holmquist, Christopher R.; Ernst, Glen E.; Frietze, William; Dembofsky, Bruce; Andisik, Don W.; Palmer, William E.; Hinkley, Lindsay; Steelman, Gary B.; Wilkins, Deidre E.; Tian, Gaochao; Jonak, Gerald; Potts, William M.; Wang, Xia; Brugel, Todd A.; Alhambra, Cristóbal; Wood, Michael W.; Veale, Chris A.; Albert, Jeffrey S.
Bioorganic & Medicinal Chemistry Letters (2018doi
The importance of negative determinants as modulators of CK2 targeting. The lesson of Akt2 S131
Vilardell, Jordi; Girardi, Cristina; Marin, Oriano; Cozza, Giorgio; Pinna, Lorenzo A.; Ruzzene, Maria
PLOS ONE 13 (3) (2018doi
In Vitro Anti-tumor Activity of Azulene Amide Derivatives
Wada, Toshiki; Maruyama, Ryota; Irie, Yuta; Hashimoto, Masashi; Wakabayashi, Hidetsugu; Okudaira, Noriyuki; Uesawa, Yoshihiro; Kagaya, Hajime; Sakagami, Hiroshi
In Vivo 32 (3) (2018479-486
Antioxidant activity and apoptotic induction as mechanisms of action of Withania somnifera (Ashwagandha) against a hepatocellular carcinoma cell line
Wafaa, Ahmed; Dina, Mofed; Abdel-Rahman, Zekri; Nasr, El-Sayed; Mohamed, Rahouma; Salwa, Sabet
Journal of International Medical Research (2018doi
Electrostatic recognition in substrate binding to serine proteases
Waldner Birgit, J.; Kraml, Johannes; Kahler, Ursula; Spinn, Alexander; Schauperl, Michael; Podewitz, Maren; Fuchs Julian, E.; Cruciani, Gabriele; Liedl Klaus, R.
Journal of Molecular Recognition (2018doi
Utilizing a Structure-Based Docking Approach to Develop Potent G Protein-Coupled Receptor Kinase (GRK) 2 and 5 Inhibitors
Waldschmidt, Helen V.; Bouley, Renee; Kirchhoff, Paul D.; Lee, Pil; Tesmer, John J. G.; Larsen, Scott D.
Bioorganic & Medicinal Chemistry Letters (2018doi
Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype
Walter, Anne; Chaikuad, Apirat; Helmer, Renate; Loaëc, Nadège; Preu, Lutz; Ott, Ingo; Knapp, Stefan; Meijer, Laurent; Kunick, Conrad
PLOS ONE 13 (5) (2018e0196761 doi
Neuritogenic effect of sea cucumber glucocerebrosides on NGF-induced PC12 cells via activation of the TrkA/CREB/BDNF signalling pathway
Wang, Xiaoxu; Cong, Peixu; Liu, Yanjun; Tao, Suyuan; Chen, Qinsheng; Wang, Jingfeng; Xu, Jie; Xue, Changhu
Journal of Functional Foods 46 (2018175-184 doi
Silencing of Chemosensory Protein Gene NlugCSP8 by RNAi Induces Declining Behavioral Responses of Nilaparvata lugens
Waris, Muhammad I.; Younas, Aneela; ul Qamar, Muhammad T.; Hao, Liu; Ameen, Asif; Ali, Saqib; Abdelnabby, Hazem Elewa; Zeng, Fang-Fang; Wang, Man-Qun
Frontiers in Physiology 9 (2018379
ANTI-TIGIT ANTIBODIES
Williams, Sybil M. G. (Wayland, MA, US), Laface, Drake (Half Moon Bay, CA, US), Fayadat-dilman, Laurence (Sunnyvale, CA, US), Raghunathan, Gopalan (San Diego, CA, US), Liang, Linda (Mountain View, CA, US), Seghezzi, Wolfgang (Mountain View, CA, US)
 (2018)
Dinardokanshones C–E, isonardoeudesmols A–D and nardoeudesmol D from Nardostachys jatamansi DC
Wu, Hong-Hua; Deng, Xu; Zhang, Hu; Chen, Ying-Peng; Ying, Shu-Song; Wu, Yi-Jing; Liu, Yan-Ting; Zhu, Yan; Gao, Xiu-Mei; Xu, Yan-Tong; Li, Li
Phytochemistry 150 (201850-59 doi
NK1R/5-HT1AR interaction is related to the regulation of melanogenesis
Wu, Huali; Zhao, Yucheng; Huang, Qiaoling; Cai, Minxuan; Pan, Qi; Fu, Mengsi; An, Xiaohong; Xia, Zhenjiang; Liu, Meng; Jin, Yu; He, Ling; Shang, Jing
The FASEB Journal (2018fj.201700564RR doi
Synthesis and pharmacological evaluation of enantiomerically pure GluN2B selective NMDA receptor antagonists
Wünsch, Bernhard; Börgel, Frederik; Szermerski, Marina; Schreiber Julian, A.; Temme, Louisa; Strutz-Seebohm, Nathalie; Lehmkuhl, Kirstin; Schepmann, Dirk; Ametamey Simon, M.; Seebohm, Guiscard; Schmidt Thomas, J.
ChemMedChem (2018doi
Structure based drug design and in vitro metabolism study: discovery of N-(4-methylthiophenyl)-N,2-dimethyl-cyclopenta[d]pyrimidine as a potent microtubule targeting agent
Xiang, Weiguo; Choudhary, Shruti; Hamel, Ernest; Mooberry, Susan L.; Gangjee, Aleem
Bioorganic & Medicinal Chemistry (2018doi
DiCE: Diastereomeric in-silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment
Xin, Dongyue; Jones, Paul-James; Gonnella, Nina C.
The Journal of Organic Chemistry (2018doi
Exposure of helices α4-α5 is required for insecticidal activity of Cry2Ab by promoting assembly of a pre-pore oligomeric structure
Xu, Lian; Pan, Zhi-Zhen; Zhang, Jing; Niu, Li-Yang; Li, Jie; Chen, Zheng; Liu, Bo; Zhu, Yu-Jing; Chen, Qing-Xi
Cellular Microbiology (2018e12827 doi
Characterizing the binding interactions of PFOA and PFOS with catalase at the molecular level
Xu, Mengchen; Cui, Zhaohao; Zhao, Lining; Hu, Shimeng; Zong, Wansong; Liu, Rutao
Chemosphere 203 (2018360-367 doi
Probing the toxic mechanism of bisphenol A with acid phosphatase at the molecular level
Xu, Mengchen; Zhang, Rui; Song, Wei; Zong, Wansong; Liu, Rutao
Environmental Science and Pollution Research (2018doi
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta; Takei, Kenta; Arulmozhiraja, Sundaram; Sladek, Vladimir; Matsuo, Naoya; Han, Song-iee; Matsuzaka, Takashi; Sekiya, Motohiro; Tokiwa, Takaki; Shoji, Mitsuo; Shigeta, Yasuteru; Nakagawa, Yoshimi; Tokiwa, Hiroaki; Shimano, Hitoshi
Biochemical and Biophysical Research Communications (2018doi
Insights into the effect and interaction mechanism of bisphenol S on lipids hydrolysis in sludge through multi-spectra, thermodynamics, and molecule docking analysis
Yang, Hang; Zhang, Li; Hou, Guangying; Liu, Chunguang
Environmental Science and Pollution Research (2018doi
Design and synthesis of (aza)indolyl maleimide-based covalent inhibitors of glycogen synthase kinase 3[small beta]
Yang, Zhimin; Liu, Hui; Pan, Botao; He, Fengli; Pan, Zhengying
Organic & Biomolecular Chemistry (2018doi
Catalytic mechanism of the Ubiquitin-like NEDD8 transfer in RING E3-E2~nedd8-target Complex from QM/MM free energy simulations
Yue, Yufei; Ma, Yue; Qian, Ping; Guo, Hong
Journal of Chemical Information and Modeling (2018doi
PEPTIDE-CONTAINING LINKERS FOR ANTIBODY-DRUG CONJUGATES
Yurkovetskiy, Aleksandr V. (Littleton, MA, US), Bodyak, Natalya D. (Boston, MA, US), DU, Bingfan (Cambridge, MA, US), Gumerov, Dmitry R. (Waltham, MA, US), Kozytska, Mariya (Brookline, MA, US), Lowinger, Timothy B. (Carlisle, MA, US), Stevenson, Cheri A. (Haverhill, MA, US), Yin, Mao (Needham, MA, US)
 (2018)
Structural analyses of Arabidopsis thaliana legumain γ reveal the differential recognition and processing of proteolysis and ligation substrates
Zauner, Florian B.; Elsasser, Brigitta; Dall, Elfriede; Cabrele, Chiara; Brandstetter, Hans
Journal of Biological Chemistry (2018doi
RATIONAL DESIGN OF PEPTIDES BINDING TOWARDS HUMAN PD-L1 USING KNOB-SOCKET MODEL
Zha, Xingchen
 PhD Thesis, University of the Pacific (2018)
Synthesis and biological evaluation of indole‐2‐carbohydrazide derivatives as anti‐cancer agents with anti‐angiogenic and anti‐proliferative activities
Zhang, J.; Liu, T.; Chen, M.; Liu, F.; Liu, X.; Zhang, J.; Lin, J.; Jin, Y.
ChemMedChem (2018doi
A novel NIR fluorescent probe for monitoring COX-2 in inflammation and tumor
Zhang, Qi; Han, Zhihao; Tao, Ji; Zhang, Wancun; Li, Ping; Tang, Liping; Gu, Yueqing
Journal of Biophotonics (2018doi
In-silico guided discovery of novel CCR9 antagonists
Zhang, Xin; Cross, Jason B.; Romero, Jan; Heifetz, Alexander; Humphries, Eric; Hall, Katie; Wu, Yuchuan; Stucka, Sabrina; Zhang, Jing; Chandonnet, Haoqun; Lippa, Blaise; Ryan, M. Dominic; Baber, J. Christian
Journal of Computer-Aided Molecular Design (2018doi
The binding interaction between cadmium‐based, aqueous‐phase quantum dots with Candida rugosa lipase
Zhao, Lining; Hu, Shimeng; Meng, Qiwei; Xu, Mengchen; Zhang, Hao; Liu, Rutao
Journal of Molecular Recognition (2018doi
Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies
Zheng, Mingyue; Zhao, Jihui; Cui, Chen; Fu, Zunyun; Li, Xutong; Liu, Xiaohong; Ding, Xiaoyu; Tan, Xiaoqin; Li, Fei; Luo, Xiaomin; Chen, Kaixian; Jiang, Hualiang
Medicinal Research Reviews (2018doi
Discovery of the selective and efficacious inhibitors of FLT3 mutations
Zhi, Yanle; Li, Baoquan; Yao, Chao; Li, Hongmei; Chen, Puzhou; Bao, Jiyin; Qin, Tianren; Wang, Yue; Lu, Tao; Lu, Shuai
European Journal of Medicinal Chemistry 155 (2018303-315 doi
Design, synthesis and antimycobacterial activity of hybrid molecules combining pyrazinamide with 4-phenylthiazol-2-amine scaffold
Zitko, Jan; Jandourek, Ondrej; Paterova, Pavla; Navratilova, Lucie; Kunes, Jiri; Vinsova, J.; Dolezal, Martin
MedChemComm (2018doi
Optimization of Dipeptidic Inhibitors of Cathepsin L for Improved Toxoplasma gondii Selectivity and CNS Permeability
Zwicker, Jeffery D.; Diaz, Nicolas A.; Guerra, Alfredo J.; Kirchhoff, Paul D.; Wen, Bo; Sun, Duxin; Carruthers, Vern B.; Larsen, Scott D.
Bioorganic & Medicinal Chemistry Letters (2018doi