2025 to Date

Computational design of highly signalling-active membrane receptors through solvent-mediated allosteric networks
Chen, K. Y. M.; Lai, J. K.; Rudden, L. S. P.; Wang, J.; Russell, A. M.; Conners, K.; Rutter, M. E.; Condon, B.; Tung, F.; Kodandapani, L.; Chau, B.; Zhao, X.; Benach, J.; Baker, K.; Hembre, E. J.; Barth, P.
Nature Chemistry (2025doi
 
Lipoic acid-boronophenylalanine-derived multifunctional vesicles for cancer chemoradiotherapy
Dai, Liqun; Liu, Jie; Yang, Tingyu; Yu, Xiaorui; Lu, Yi; Pan, Lili; Zhou, Siming; Shu, Diyun; Liu, Yuanhao; Mao, Wuyu; Qian, Zhiyong
Nature Communications 16 (1) (20251329 doi
 
Targeting chromosomally unstable tumors with a selective KIF18A inhibitor
Phillips, Aaron F.; Zhang, Rumin; Jaffe, Mia; Schulz, Ryan; Carty, Marysol Chu; Verma, Akanksha; Feinberg, Tamar Y.; Arensman, Michael D.; Chiu, Alan; Letso, Reka; Bosco, Nazario; Queen, Katelyn A.; Racela, Allison R.; Stumpff, Jason; Andreu-Agullo, Celia; Bettigole, Sarah E.; Depetris, Rafael S.; Drutman, Scott; Su, Shinsan M.; Cogan, Derek A.; Eng, Christina H.
Nature Communications 16 (1) (2025307 doi
 
Characterization and structural analysis of a versatile aromatic prenyltransferase for imidazole-containing diketopiperazines
Wang, Wenxue; Wang, Peng; Ma, Chuanteng; Li, Kang; Wang, Zian; Liu, Yuting; Wang, Lu; Zhang, Guojian; Che, Qian; Zhu, Tianjiao; Zhang, Yuzhong; Li, Dehai
Nature Communications 16 (1) (2025144 doi
 
Microbiota-derived succinate promotes enterohaemorrhagic Escherichia coli virulence via lysine succinylation
Li, Linxing; Liu, Yutao; Liu, Dan; Wang, Jing; Wang, Min; Xiang, Binbin; Qin, Jingliang; Yao, Ting; Li, Wanwu; Wu, Pan; Wang, Qian; Zhang, Jianji; Xu, Yanli; Liu, Miaomiao; Wang, Yanling; Ma, Guozhen; Liu, Ruiying; Li, Xiaoya; Huai, Zimeng; Huang, Yu; Guo, Han; Yang, Bin; Feng, Lu; Huang, Di; Zhang, Kai; Wang, Lei; Liu, Bin
Nature Microbiology (2025doi
 
Discovery of Pyrrolopyrazine Carboxamide Derivatives as Potent and Selective FGFR2/3 Inhibitors that Overcome Mutant Resistance
Wang, Yazhou; Zhang, Yihong; Liu, Jinxin; Zhao, Jichen; Wang, Chao; Meng, Fanye; Cai, Xin; Zhang, Man; Aliper, Alex; Liang, Tao; Yan, Feng; Ren, Feng; Lan, Jiong; Lu, Qiang; Zhou, Fusheng; Zhavoronkov, Alex; Ding, Xiao
Journal of Medicinal Chemistry (2025doi
 
Discovery of Novel Spirocyclic MAT2A Inhibitors Demonstrating High In Vivo Efficacy in MTAP-Null Xenograft Models
Yang, Sai; Gu, Xiaowen; Chen, Lei; Zhu, Weixing
Journal of Medicinal Chemistry (2025doi
 
Discovery of Potent, Highly Selective, and Orally Bioavailable MTA Cooperative PRMT5 Inhibitors with Robust In Vivo Antitumor Activity
Zhang, Meng; Ding, Xiaoyu; Cao, Zhongying; Yang, Yilin; Ding, Xiao; Cai, Xin; Zhang, Man; Aliper, Alex; Ren, Feng; Lu, Hongfu; Zhavoronkov, Alex
Journal of Medicinal Chemistry (2025doi
 
Discovery of 2(1H)-Quinoxalinone Derivatives as Potent and Selective MAT2A Inhibitors for the Treatment of MTAP-Deficient Cancers
Li, Chunzheng; Lan, Xiaojing; Li, Xinge; Fu, Yixian; Gui, Gang; Li, Xiaodong; Shen, Yanyan; Gan, Zhenjie; Huang, Min; Zha, Xiaoming
Journal of Medicinal Chemistry (2025doi
 
Examining Arginase-1 Trimerization Uncovers a Promising Allosteric Site for Inhibition
Dechenne, Juhans; Wierzbicka, Magdalena; Krimou, Reda; El Aakchioui, Asia; Malo Pueyo, Julia; Messens, Joris; Fillet, Marianne; Spillier, Quentin; Frédérick, Raphaël
Journal of Medicinal Chemistry (2025doi
 
Structure-based design, synthesis and biological evaluation of a novel d-amino acid-containing peptide inhibitor by blocking the RAD51-BRCA2 interaction for the treatment of kidney cancer
Wang, Jianjun; Guan, Lixia; Wang, Jun; Yin, Shengnan; Gao, Junyi; Zhang, Yan; Niu, Miao-Miao; Li, Jindong; Li, Ying
European Journal of Medicinal Chemistry 287 (2025117372 doi
 
Enhancing catalytic efficiency of two microbial uricases making by directed evolution
Tang, Xiaoyuan; Qin, Liling; Xia, Yuze; Ju, Dianwen; Hu, Haifeng
International Journal of Biological Macromolecules 301 (2025140485 doi
 
Insights into the catalytic mechanism of archaeal peptidoglycan endoisopeptidases from methanogenic phages
Guo, Leizhou; Zhu, Yibo; Zhao, Ninglin; Leng, Huan; Wang, Shuxin; Yang, Qing; Zhao, Pengyan; Chen, Yi; Cha, Guihong; Bai, Liping; Bao, Rui
International Journal of Biological Macromolecules 296 (2025139672 doi
 
Key site residues of Cnaphalocrocis medinalis odorant-binding protein 13 CmedOBP13 involved in interacting with rice plant volatiles
Duan, Shuang-Gang; Mao, Ling; Sun, Shuang-Feng; Chen, Ru-Di; Taha Abdelkhalek, Sara; Wang, Man-Qun
International Journal of Biological Macromolecules 290 (2025139007 doi
 
Martini compatible coarse-grained model of polyethylenimine for pulmonary gene delivery
Lunt, Graham; Hashemi, Niloofar; Mahajan, Subhamoy; Tang, Tian
Scientific Reports 15 (1) (20254377 doi
 
Development of detection system for lead ions in mixture solutions using UV-Vis measurements with peptide immobilized microbeads
Yoshida, Shuhei; Yoshida, Koki; Hamada, Yoshio; Tsuruoka, Takaaki; Usui, Kenji
Scientific Reports 15 (1) (20253249 doi
 
Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking
Haikal, Abdullah; Kamal, Mahmoud; Hosni, Eslam M.; Amen, Yhiya
Scientific Reports 15 (1) (20252677 doi
 
Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders
Iqbal, Muhammad Waleed; Shahab, Muhammad; ullah, Zakir; Zheng, Guojun; Anjum, Irfan; Shazly, Gamal A.; Mengistie, Atrsaw Asrat; Sun, Xinxiao; Yuan, Qipeng
Scientific Reports 15 (1) (20251836 doi
 
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting; Jiang, Hao; Ryde, Ulf
Journal of Chemical Information and Modeling (2025doi
 
Thermal Titration Molecular Dynamics: The Revenge of the Fragments
Pavan, Matteo; Menin, Silvia; Dodaro, Andrea; Novello, Gianluca; Cavastracci Strascia, Chiara; Sturlese, Mattia; Salmaso, Veronica; Moro, Stefano
Journal of Chemical Information and Modeling (2025doi
 
Rationalizing Predictions of Isoform-Selective Phosphoinositide 3-Kinase Inhibitors Using MolAnchor Analysis
Lamens, Alec; Bajorath, Jürgen
Journal of Chemical Information and Modeling (2025doi
 
Post-Docking Refinement of Peptide or Protein-RNA Complexes Using Thermal Titration Molecular Dynamics (TTMD): A Stability Insight
Dodaro, Andrea; Novello, Gianluca; Menin, Silvia; Cavastracci Strascia, Chiara; Sturlese, Mattia; Salmaso, Veronica; Moro, Stefano
Journal of Chemical Information and Modeling (2025doi
 
PPDock: Pocket Prediction-Based Protein–Ligand Blind Docking
Du, Jie; Yuan, Mingzhi; Shen, Ao; Wang, Manning
Journal of Chemical Information and Modeling (2025doi
 
Prediction of Proteolysis-Targeting Chimeras Retention Time Using XGBoost Model Incorporated with Chromatographic Conditions
Qu, Xinhao; Jiang, Chen; Shan, Mengyi; Ke, Wenhao; Chen, Jing; Zhao, Qiming; Hu, Youhong; Liu, Jia; Qin, Lu-Ping; Cheng, Gang
Journal of Chemical Information and Modeling (2025doi
 
CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning
Reimer, Bryn Marie; Awoonor-Williams, Ernest; Golosov, Andrei A.; Hornak, Viktor
Journal of Chemical Information and Modeling (2025doi
 
Dimethylallylated stilbenoids by chemo-selective prenyltransferases and their α-glucosidase inhibitory effects
Yang, Min; Jin, Jun; Yi, Jiale; Yu, Xia; Yuan, Chun-Mao; Zhou, Kang
Bioorganic Chemistry (2025108261 doi
 
Molecular dynamics simulation based prediction of T-cell epitopes for the production of effector molecules for liver cancer immunotherapy
Zafar, Sidra; Bai, Yuhe; Muhammad, Syed Aun; Guo, Jinlei; Khurram, Haris; Zafar, Saba; Muqaddas, Iraj; Shaikh, Rehan Sadiq; Bai, Baogang
PLOS ONE 20 (1) (2025e0309049 doi
 
Uncovering the Binding Mechanism of Mutated Omicron Variants via Computational Strategies
Haider, Sajjad; Ahmad, Nadeem; Shafiq, Muhammad; Siddiqui, Ali Raza; Nur-e-Alam, Mohammad; Ahmed, Aftab; Ul-Haq, Zaheer
ACS Omega (2025doi
 
Synthesis, spectroscopic, characterization, X-ray single crystal, DNA interaction, DFT and molecular docking studies of a new Schiff base ligand derived from 1-((2-hydroxy-2-phenylethylimino)methyl)naphthalen-2-ol, and some transition metal; Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Pd(II) complexes
Elantabli, Fatma M.; El-Medani, Samir M.; Al-Anazi, Abdulaziz; Shehata, Mohamed R.; Haukka, Matti; Mohamed, Rania G.
Journal of Molecular Structure 1330 (2025141511 doi
 
Synthesis, molecular modeling, DFT studies, and enantioseparation of tetrahydro-4H-chromene derivatives with calcium channel blocking activity
Koçak Aslan, Ebru; Karagüzel, Ayşe; Lam, Kevin; Dengiz, Cagatay; Huang, Sun; Burk, Ryan J.; Salehi, Reza; Sajeevan J, Siddharth Jaya; Zamponi, Gerald W.; Wolber, Gerhard; Armstrong, Daniel W.; Gündüz, Miyase Gözde
Journal of Molecular Structure (2025141457 doi
 
Virtual screening and binding mechanism of allosteric inhibitors based on SHP2E76A
Yuan, Fanru; Chen, MengGuo; Liu, Shaohui; Ma, NanNan; Du, Jiangfeng; Liu, Hongmin; Guo, Yong; Yang, Longhua
Journal of Molecular Structure (2025141429 doi
 
In Silico and Experimental Evidence for the Stabilization of rhEPO by Glycine, Glutamic Acid and Lysine
Alarcón-López, Yoshio Aldo; Aguirre-Vidal, Pablo; Vásquez-Valadez, Hugo Víctor; Hernández-Serda, Alejandro Manuel; Cárdenas-Granados, Alfonso Luis; Espinosa de la Garza, Carlos E.; Pérez, Néstor O.; Angeles, Enrique; Martínez, Víctor Pérez Medina
AAPS PharmSciTech 26 (1) (202521 doi
 
Supramolecular Combination Chemotherapy: Directly Inducing Immunogenic Cell Death To Inhibit Tumor Metastasis via Host–Guest Interactions
Liu, Qinye; Sun, Xueting; Wang, Yuanpeng; Chen, Yueyue
ACS Applied Materials & Interfaces (2025doi
 
Stereo- and Regioselective Metabolism of the Omeprazole Enantiomers by CYP2C19: Insights from Binding Free Energy and QM/MM Calculations in a Curtin–Hammett Framework
Xia, Songyan; Hirao, Hajime
ACS Catalysis (20253284-3294 doi
 
Discovery of Dual ROCK1/2 Inhibitors from Nocardiopsis sp. under Metal Stress
Bui, Thinh T. M.; Ko, Hyejin; Um, Soohyun; Jeong, Hyeongju; Kang, Suk Woo; Kim, Hasun; Song, Dae-geun; Jung, Sang Hoon; Moon, Kyuho
ACS Chemical Biology (2025doi
 
Chemoproteomic Profiling of Clickable Fumarate Probes for Target Identification and Mechanism of Action Studies
Zhang, Lu; Martin, Jeffrey G.; Gao, Benbo; Zeng, Weike; Couvertier, Shalise; Johnson, Douglas S.
ACS Chemical Biology (2025doi
 
Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes
Monteleone, Stefania; Morao, Inaki; Fedorov, Dmitri G.; Kellici, Tahsin F.
ACS Medicinal Chemistry Letters (2025doi
 
Novel Cyclohexyl Amido Acid Antagonists of Lysophosphatidic Acid Type 1 Receptor for the Treatment of Pulmonary Fibrosis
Giuliani, Marta; Rizzi, Andrea; Pagano, Mafalda; Raveglia, Luca F.; Saccani, Francesca; Di Lascia, Maria Rosaria; Interlandi, Margherita; Nardella, Tonia Simona; Marchini, Gessica; Murgo, Annalisa; Tigli, Laura; Pappani, Alice; Capelli, Anna Maria; Fernandez, Sergio Xanxo; Puccini, Paola; Villetti, Gino; Civelli, Maurizio; Beato, Claudia; Moro, Elisa; Mundi, Claudia; Remelli, Rosaria; Armani, Elisabetta
ACS Medicinal Chemistry Letters (2025doi
 
HACD2 Promotes Pancreatic Cancer Progression by Enhancing PKM2 Dissociation From PRKN in a Dehydratase-Independent Manner
Chu, Xuanning; Zhao, Jinyu; Shen, Yuting; Feng, Qi; Zhou, Changlin; Ma, Lingman; Zhou, Yiran
Advanced Science n/a (n/a) (20252407942 doi
 
Toluene Toxicity in the Brain: From Cellular Targets to Molecular Mechanisms
Shaw, Andrew A.; Steketee, Jeffery D.; Bukiya, Anna N.; Dopico, Alex M.
Annual Review of Pharmacology and Toxicology 65 (Volume 65, 2025) (2025487-506 doi
 
Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations
Al-Otaibi, Waad A; Al Motwaa, Sahar M; Abubakr, Amrajaa S; Hassan, Safaa S; Rashidi, Fatma B
Applied Organometallic Chemistry 39 (3) (2025e70000 doi
 
Versatile New Lanthanide Complexes Containing Organic Ligand Derived From Vitamin B6 as Potential Tyrosinase Inhibitors: Synthesis, Characterizations, and Structure Activity Investigations
Karim, Amir; Ullah, Saeed; Halim, Sobia Ahsan; Ali, Wajid; Khan, Ajmal; Al-Harrasi, Ahmed; Anwar, Muhammad U
Applied Organometallic Chemistry 39 (3) (2025e70024 doi
 
New Mononuclear Metal Complexes Based on 3-Acetyl-4-Hydroxy Coumarin as Potential Antitumor Agents: Full Structural Elucidation, Theoretical Calculations, and Biological Activity Studies
Fouad, R.; Saif, M.; Mashaly, Mahmoud M; Zekrallah, M.
Applied Organometallic Chemistry 39 (1) (2025e7924 doi
 
Design, synthesis of N-thianyl indole acetamide derivatives as potential plant growth regulator
Lei, Li; Tang, Xu; Sun, Wei; Liao, Anjing; Wu, Jian
Arabian Journal of Chemistry 18 (1) (2025106082 doi
 
Hybrid approach for drug-target interaction predictions in ischemic stroke models
Peng, Jing-Jie; Zhang, Yi-Yue; Li, Rui-Feng; Zhu, Wen-Jun; Liu, Hong-Rui; Li, Hui-Yin; Liu, Bin; Cao, Dong-Sheng; Peng, Jun; Luo, Xiu-Ju
Artificial Intelligence in Medicine 161 (2025103067 doi
 
Identification of Epinastine as CD96/PVR inhibitor for cancer immunotherapy
Zhang, Xiangrui; Zhang, Lihan; Li, Beibei; Wang, Qingchao; Chen, Peixin; Shi, Ranran; Zhou, Xiuman; Niu, Xiaoshuang; Zhai, Wenjie; Wu, Yahong; Shen, Wenhui; Zhou, Xiaowen; Zhao, Wenshan
BMC Biology 23 (1) (202527 doi
 
Structural, functional, and regulatory evaluation of a cysteine post-translationally modified Gcn5-related N-acetyltransferase
Uychoco, Patricia; Majorek, Karolina A.; Ives, Ashley N.; Le, Van Thi Bich; Caro De Silva, Pamela L.; Paurus, Vanessa L.; Attah, Isaac Kwame; Lipton, Mary S.; Minor, Wladek; Kuhn, Misty L.
Biochemical and Biophysical Research Communications (2025151299 doi
 
Indole phytochemical camalexin as a promising scaffold for AcrB efflux pump inhibitors against Escherichia coli
Irianti, Marina Ika; Malloci, Giuliano; Ruggerone, Paolo; Lodinsky, Eszter Valéria; Vincken, Jean-Paul; Pos, Klaas Martinus; Araya-Cloutier, Carla
Biomedicine & Pharmacotherapy 182 (2025117779 doi
 
Fatty acid conjugated BimBH3 analogues with d‑amino acid substitution as PTPN1 inhibitors with enhanced activity, biostability and orally available potency for the treatment of diabetes
Gong, Liyan; Dong, Guozhen; Zhang, Qianqian; Shi, Yiying; Gu, Zongwen; Yang, Xianmin; Gao, Xiang; Zheng, Yaning; Zhang, Chuanliang
Bioorganic & Medicinal Chemistry (2025118107 doi
 
Derivatization of ophiobolin A and cytotoxicity toward breast and glioblastoma cancer stem cells: Varying the ketone and unsaturated aldehyde moieties
Aroujo, Jaquelin; Parker, Haleigh; Boari, Angela; Mason, Evan; Otakpor, Mackenzie U.; Betancourt, Tania; Kornienko, Alexander; Ciavatta, Maria Letizia; Carbone, Marianna; Evidente, Antonio; Taube, Joseph H.; Romo, Daniel
Bioorganic & Medicinal Chemistry Letters (2025130112 doi
 
Disrupted target binding with acryloyl group as potential Bcr-Abl/C-Src dual kinase inhibitor optimization strategies with maintained antitumor activity
Lin, Ching; Chiang, Hsin-Yi; Chen, Grace Shiahuy; Chern, Ji-Wang; Yu, Chao-Wu
Bioorganic & Medicinal Chemistry Letters (2025130105 doi
 
Modulating the pH-activity profile of the glucose isomerase from Thermotoga marimita by introducing positively and negatively charged residues
Feng, Weihuan; Kong, Qing; Wang, Xihui; Zhao, Ke; Lv, Chao; Yu, Zengyu
Biophysical Chemistry 318 (2025107382 doi
 
Ai-assisted identification of a novel Orthopoxvirus inhibitor targeting F13
Luan, Junwen; Ming, Annan; Zhao, Wenbo; Zhang, Liyuan; Zhang, Leiliang
Biosafety and Health (2025doi
 
Evaluating the impact of CRBN mutations on response to immunomodulatory drugs and novel CRBN-binding agents in myeloma
Chrisochoidou, Yakinthi; Scarpino, Andrea Dr; Morales, Salomon; Martin, Shannon; Bird, Sarah Anne; Li, Yigen Dr; Walker, Brian A.; Caldwell, John; Le Bihan, Yann-Vai Dr; Pawlyn, Charlotte Dr
Blood (2025blood.2024025861 doi
 
Pioneering study of Egyptian Neem and Jojoba extracts with molecular docking combat hospital multidrug resistant bacteria
Khairy, Toka; Amin, Dina Hatem; Salama, Hanaa Mohamed; Elkholy, Iman Mohamed Amin; Elnakib, Mostafa; Gebreel, Hassan Mahmoud; Sayed, Hayam Abd Elnabi
Brazilian Journal of Microbiology (2025doi
 
Developing novel Lin28 inhibitors by computer aided drug design
Matias-Barrios, Victor M.; Radaeva, Mariia; Rosellinny, Graciella; Jia, Qiongqiong; Xie, Ning; Villanueva, Monica; Ibrahim, Hanadi; Smith, Jason; Gleave, Martin; Lallous, Nada; Straus, Suzana K.; Cherkasov, Artem; Dong, Xuesen
Cell Death Discovery 11 (1) (20255 doi
 
The intestinal fungus Aspergillus tubingensis promotes polycystic ovary syndrome through a secondary metabolite
Wu, Jiayu; Wang, Kai; Qi, Xinyu; Zhou, Shuang; Zhao, Shuyun; Lu, Meisong; Nie, Qixing; Li, Meng; Han, Mengwei; Luo, Xi; Yun, Chuyu; Wang, Pengcheng; Li, Rong; Zhong, Chao; Yu, Xiaofei; Yin, Wen-bing; Jiang, Changtao; Qiao, Jie; Pang, Yanli
Cell Host & Microbe 33 (1) (2025119-136.e11 doi
 
Exploring phytoconstituent for confronting the symptoms of polycystic ovarian syndrome: molecular dynamics simulation, quantum studies, free energy calculations and network analysis approaches
Lakshmi Narayanan, Pavithra; Vellapandian, Chitra
Chemical Physics Impact 10 (2025100787 doi
 
Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi
Karthikeyan, Divyapriya; Kumar, Sanjit; Jayaprakash, N. S.
Chemical Physics Impact (2025100824 doi
 
Predicting human olfactory perception by odorant structure and receptor activation profile
Ihara, Yusuke; Ijichi, Chiori; Nogi, Yasuko; Sugiki, Masayuki; Kodama, Yuko; Ihara, Sayoko; Shirasu, Mika; Hirokawa, Takatsugu; Touhara, Kazushige
Chemical Senses (2025bjaf002 doi
 
Design, Synthesis, and Evaluation of 7-Vinylcoumarin Derivatives as Agrochemicals: Biological Activities and Molecular Docking Insights
Zhang, Jianwen; Gao, Longxiang; Lei, Zhenlin; Liu, Huaxin; Li, Jiaomei; Luo, Yanping; Wang, Lanying
Chemistry & Biodiversity n/a (n/a) (2025e202403118 doi
 
Enantioselective OTUD7B fragment discovery through chemoproteomics screening and high-throughput optimisation
Vuorinen, Aini; Kennedy, Cassandra R.; McPhie, Katherine A.; McCarthy, William; Pettinger, Jonathan; Skehel, J. Mark; House, David; Bush, Jacob T.; Rittinger, Katrin
Communications Chemistry 8 (1) (202512 doi
 
Insilico, network pharmacology and neural network studies on Sida acuta Burm f.- based phytochemicals targeting NADH-ubiquinone oxidoreductase
Oyebamiji, Abel Kolawole; Akintelu, Sunday A.; Ebenezer, Oluwakemi; Akintayo, Emmanuel T.; Akintayo, Cecilia O.; Adeoye, Moriam D.; Peter, Ajayi Ayomide; Elbasyouni, Amel
Discover Pharmaceutical Sciences 1 (1) (20253 doi
 
Exploring Hornstedtia scyphifera: an extensive multimethod phytochemical investigation reveals the chemical composition and bioactive potential
Kappen, Jonas; David, Andreea; Pieplow, Klara; Wujtschik, Annika; Ware, Ismail; Dhar, Dipendu; Wagner, Christoph; Davari, Mehdi D.; Franke, Katrin; Wessjohann, Ludger A.
Discover Plants 2 (1) (20256 doi
 
Design, Synthesis and Molecular Docking of New Thieno[2,3‑d]Pyrimidin-4-One Derivatives as Dual EGFR and FGFR Inhibitors
Sultan, Sara; Tawfik, Samar S.; Selim, Khalid B.; Nasr, Magda N. A.
Drug Development Research 86 (1) (2025e70061 doi
 
Computational approaches for the identification of novel metal-binding pharmacophores: advances and challenges
Xiong, Guoli; Xiao, Zhiyan
Drug Discovery Today (2025104293 doi
 
Novel amyloid-β oligomer-targeted fluorescent probes
Kashiyama, Rikuto; Watanabe, Hiroyuki; Akasaka, Takahiro; Ono, Masahiro
Dyes and Pigments (2025112680 doi
 
New Approach Methodologies (NAMs) to assess killer whale (Orcinus orca) estrogen receptor alpha (ERα) transactivation potencies by DDTs and their risks
Robledo, Dave Arthur R.; Kumagawa, Takahito; Ochiai, Mari; Iwata, Hisato
Ecotoxicology and Environmental Safety 291 (2025117761 doi
 
Mechanisms Underlying the Size-Dependent Neurotoxicity of Polystyrene Nanoplastics in Zebrafish
Wu, Chao; Zhang, Hong-Jie; Ma, Hongxia; Ji, Rong; Pan, Ke; Yue, Tongtao; Miao, Ai-Jun
Environmental Science & Technology (2025doi
 
Combining in vitro, in vivo, and in silico approaches to evaluate the effect of serotonergic-based topical therapies on mild to moderate psoriasis
Martins, Ana M.; Gonçalves, Lídia; Simões, Sandra; Serra, Patrícia A.; Guedes, Rita C.; Ribeiro, Helena; Marto, Joana
European Journal of Pharmaceutical Sciences 206 (2025107013 doi
 
The latest progress in assay development in leishmaniasis drug discovery: a review of the available papers on PubMed from the past year
dos Santos, Gabriela P.; Coelho, Adriano C.; Reimão, Juliana Q.
Expert Opinion on Drug Discovery (20251-16 doi
 
Exploring the dietary impacts and potential metabolic mechanisms of astaxanthin in common carp (Cyprinus carpio)
Zhang, Jiawei; Du, Yishuai; Sun, Yue; Zhou, Li; Xu, Jianping; Sun, Jianming; Qiu, Tianlong
Food Chemistry 465 (2025142069 doi
 
Prediction of potential drug targets and key inhibitors (ZINC67974679, ZINC67982856, and ZINC05668040) against Rickettsia felis using integrated computational approaches
Rahman, Sudais; Liu, Hsien; Shah, Mohibuallah; Almutairi, Mashal M.; Liaqat, Iram; Tanaka, Tetsuya; Chen, Chien-Chin; Alouffi, Abdulaziz; Ali, Abid
Frontiers in Veterinary Science 11 (2025doi
 
Drug repurposing of argatroban, glimepiride and ranolazine shows anti-SARS-CoV-2 activity via diverse mechanisms
El Sobky, Shereen A.; Fawzy, Injie O.; Ahmed, Mahmoud S.; Ragheb, Manon; Hamad, Merna H. M.; Bahaaeldin, Rowan; Fahim, Salma A.; Saad, Rana; Khalil, Ziad A.; Mahmoud, Sara H.; Mostafa, Ahmed; Ali, Mohamed A.; Sadek, Hesham A.; El-Ekiaby, Nada; Abdelaziz, Ahmed I.
Heliyon (2025e41894 doi
 
Discovery of novel EGFR and BRAF inhibitors by machine learning approach
Zhang, Hailong; Tong, Henry H. Y.
Intelligent Oncology 1 (1) (20257-16 doi
 
Supramolecular delivery systems for polyphenols: A green approach to predict in vivo permeability through an in vitro setup
Sguizzato, Maddalena; Agosta, Federica; Ciancetta, Antonella; Grassi, Mario; Cortesi, Rita; di Cagno, Massimiliano Pio
International Journal of Pharmaceutics (2025125170 doi
 
The Hoverfly Attracting Property of a Methyl Salicylate-Containing (E)-β-Farnesene Analog (3e) and Potential Mechanism by Mediating the EcorOBP15 and EcorOR3
Liu, Yan; Zhang, Yimeng; Chen, Chen; Pan, Shixiang; Lu, Xingxing; Shi, Zhuo; Yang, Zhaokai; Sun, Ruihong; Zhang, Ganyu; Wang, Bing; Huang, Yiwen; Qin, Yaoguo; Li, Xuesheng; Yang, Xinling
Journal of Agricultural and Food Chemistry (2025doi
 
Synthesis, structural, equilibrium, anticancer, DNA binding, and computational investigation of binary and ternary palladium(II) complexes based on N-(2-hydroxyethyl)ethylenediamine
Ragab, Mona S.; Shoukry, Mohamed M.; El-Madany, Hanaa M.; Haukka, Matti; van Eldik, Rudi; Khalf-Alla, Perihan A.
Journal of Coordination Chemistry (20251-22 doi
 
Investigation of Moxifloxacin-loaded terpenes enriched cationic cerosomes (TECs) as an adjunct pulmonary therapy for COVID-19: in-silico study; D-optimal optimization; aerodynamic simulation assessment and cytotoxic evaluation
Albash, Rofida; Yousry, Carol; El Hassab, Mahmoud A.; Eldehna, Wagdy M.; Alaa-Eldin, Ahmed Adel
Journal of Drug Delivery Science and Technology (2025106683 doi
 
Effect of red rice nano-flour of Monascus purpureus on the nutritional and cooking parameters of dried noodles at different drying temperatures
Fattah, Abdel Fattah A. Abdel; Kishk, Yasser F. M.; Khalifa, Ibrahim; Mahmoud, Eman A. M.
Journal of Food Science and Technology (2025doi
 
Cocrystallization of 5-FU and novel sulfathiazole Schiff bases: Synthesis, theoretical and experimental anticancer evaluation against MCF-7 and SW-480 cancer cell lines
Aslam, Aqsa; Parveen, Ayesha; Bano, Nargis; Jabeen, Ishrat; Hassan, Muhammad; Aftab, Usman; Hareem, Mah e; Jubeen, Farhat; Shawaf, Jawaher; Nazir, Arif; Iqbal, Munawar
Journal of Molecular Liquids 420 (2025126850 doi
 
Aculeapyridones A-Q, Pyranopyridone Alkaloids with Protective Effects against Acetaminophen-Induced Acute Liver Injury Discovered from a Coculture of Aspergillus aculeatinus WHUF0198 and a Penicillium sp
Chen, Wei-Chen; Song, Xin; Wu, Jun; Zhong, Yu-Ting; Edjah, Philomina Panin; Zhang, Qin-Yong; Li, Mu; Zhu, Kong-Kai; Tian, Congkui; Yuan, Rui-Ying; Wu, Xiao-Yan; Gao, Ping; Hong, Kui; Zhang, Meng-Ke; Ping, Jie; Cai, You-Sheng
Journal of Natural Products (2025doi
 
Screening, Discovery, and Optimization of the Natural Antitubercular Chlorflavonin from a Marine-Derived Fungal Library
Wang, Cui-Fang; Wang, Wen-Hui; Xu, Ying; Zhang, Qun; Wei, Mei-Yan; Gu, Yu-Cheng; Xu, Tong-Yi; Shao, Chang-Lun
Journal of Natural Products (2025doi
 
Uncovering the covalent inhibitors of SARS-CoV-2 Mpro in Tibetan edible herb Rhodiola crenulata and their synergistic anti-Mpro mechanism
Zhu, Guang-Hao; Zhang, Ya-Ni; Xiong, Yuan; Hou, Xu-Dong; Zhang, Qing-Guang; Zhang, Zhao-Qin; Zhuang, Xiao-Yu; Zhang, Wei-Dong; Ge, Guang-Bo
Journal of Pharmaceutical Analysis (2025101224 doi
 
Calothrixin B by docking JAK2 is a potential therapeutic inhibitor for pancreatic ductal adenocarcinoma
Wang, Yang; Esa, Sayed S.; Yu, Rongji; Ibrahim, Sherif Abdelaziz; Li, Yixin; Sheng, Zhi; Wu, Jinzheng; Jiang, Hao; Di, Xiaotang; Wen, Doudou; Liu, Sheng; Zhang, Shubing
Journal of Pharmacy and Pharmacology (2025rgae149 doi
 
In silico assessments, Design, synthesis, and biological evaluation of 5-methylisoxazole-4-carboxamide derivatives
Khedkar, Pravin; Ukhade, Rutuja; Chaudhari, Hemchandra K.
Journal of the Indian Chemical Society 102 (3) (2025101616 doi
 
Identification of a novel fibroblast growth factor receptor-agonistic peptide and its effect on diabetic wound healing
Farooq, Mariya; Hwang, Moonjong; Khan, Abdul Waheed; Batool, Maria; Ahmad, Bilal; Kim, Wook; Kim, Moon Suk; Choi, Sangdun
Life Sciences (2025123432 doi
 
Doxorubicin-loaded PEGylated liposome modified with ANGPT2-specific peptide for integrative glioma-targeted imaging and therapy
Li, Hongyan; Gan, Rong; Liu, Jiadi; Xu, Duling; Zhang, Qiyue; Tian, Haidong; Guo, Huijun; Wang, Haijun; Wang, Zhimin; Zeng, Xianwu
Materials Today Bio (2025101455 doi
 
An in silico designed peptide-loaded hydrogel is able to accelerate the healing of bacteria-infected wounds in mice
Yang, Chin-Hao; Hsu, Hao-Jen; Liou, Je-Wen; Chen, Guan-Ting; Lai, Xing-Yan; Chuang, Chin-Hsien; Chang, Chun-Chun
Materials Today Chemistry 43 (2025102478 doi
 
Unveiling the Anti-Biofilm Potential of Bee Venom Against Multi-Drug Resistant Human Pathogenic Bacteria and Fungi: Perspectives into the Efficacy and Possible Mechanisms
Awad, Ebtehal H.; Arafa, Walaa; Ali, Hala R.; Barakat, Olfat S.; Ahmed, Marwa N.
Microbial Pathogenesis (2025107358 doi
 
Optimizing antibody stability and efficacy in CD47- SIRPα inhibition via computational approaches
Laddha, Kapil; Sobhia, M. Elizabeth
Molecular Diversity (2025doi
 
Citronellal Alleviates Insulin Resistance in High-Fat Diet/Streptozocin Model: Role of Asprosin/Olfactory Receptor Axis
Abdelaziz, Aya; El-Far, Yousra M.; Abdel-Rahman, Noha
Molecular Nutrition & Food Research n/a (n/a) (2025e202400654 doi
 
Structural Insights and Development of Small Molecule Inhibitors Targeting TGF-β  Receptor I: A Comprehensive Review of Clinical Advances
Leonardo-Sousa, Carlota; Barriga, Rodrigo; Florindo, Helena F.; Acúrcio, Rita C.; Guedes, Rita C.
Molecular Therapy: Oncology (2025doi
 
Computational assessment of the binding modes of the first VHL-recruiting PROTACs designed for oncogenic KRasG12C
Costa Franca, Tanos Celmar; Delaire, Eleonore K.; Ebert, Maximilian C. C. J. C.; Ajamian, Al; LaPlante, Steven; Drummond, M.
New Journal of Chemistry (2025doi
 
Three new alkaloids from Haplophyllum tuberculatum as competitive type of in-vitro α-glucosidase inhibitors
Rehman, Najeeb Ur; Rafiq, Kashif; Ullah, Saeed; Halim, Sobia Ahsan; Khan, Ajmal; Gibbons, Simon; Csuk, René; Al-Harrasi, Ahmed
Phytochemistry Letters 65 (202594-101 doi
 
Bacopaside I, acting as an aquaporin 1 inhibitor, ameliorates rheumatoid arthritis via suppressing aquaporin 1-mediated autophagy
Huang, Yan; Zhou, Meng-yuan; Li, Ling-ling; Lv, Min; Xu, Ze-shan; Wu, Xin-jie; Gu, Sheng-long; Zhang, Man-yu; Cai, Li; Li, Rong
Phytomedicine 138 (2025156444 doi
 
Restoring adapter protein complex 4 function with small molecules: an in silico approach to spastic paraplegia 50
Francisco, Serena; Lamacchia, Lorenzo; Turco, Attilio; Ermondi, Giuseppe; Caron, Giulia; Rossi Sebastiano, Matteo
Protein Science 34 (1) (2025e70006 doi
 
Exploration of novel triazolo-thiadiazine hybrids of deferasirox as multi-target-directed anti-neuroinflammatory agents with structure–activity relationship (SAR): a new treatment opportunity for Alzheimer's disease
Shakir, Syed Ahmed; Rashid, Umer; Marryum; Fatima, Nighat; Ejaz, Syeda Abida; Fayyaz, Ammara; Ullah, Muhammad Zahid; Saeed, Aamer; Khan, Ajmal; Al Harrasi, Ahmed; Mumtaz, Amara
RSC Advances 15 (1) (2025101-118 doi
 
Dynamic conformational equilibria in the active states of KRAS and NRAS
Rennella, Enrico; Henry, Chrystèle; Dickson, Callum J.; Georgescauld, Florian; Wales, Thomas E.; Erdmann, Dirk; Cotesta, Simona; Maira, Michel; Sedrani, Richard; Brachmann, Saskia M.; Ostermann, Nils; Engen, John R.; Kay, Lewis E.; Beyer, Kim S.; Wilcken, Rainer; Jahnke, Wolfgang
RSC Chemical Biology 6 (1) (2025106-118 doi
 
Dual EGFR and Telomerase Inhibitory Potential of New Triazole Tethered Schiff Bases Endowed with Apoptosis: Design, Synthesis, and Biological Assessments
Zeidan, Mohamed A.; Ashour, Heba F.; Yassen, Asmaa; Abo Elmaaty, Ayman; Farag, Ayman B.; Sharaky, Marwa; Abdullah Alzahrani, Abdullah Yahya; Mughram, Mohammed H. A. L.; Al-Karmalawy, Ahmed A.
RSC Medicinal Chemistry (2025doi
 
Development of benzofuran derived sulfamates as dual aromatase-steroid sulfatase inhibitors (DASIs): Design, synthesis and biological evaluation
Eissa, Ahmed G.; Simons, Claire; Gozzi, Francesca; Aloqab, Oqab; Parrish, Charlotte E.; Mohamed, Nadira; Shiali, Irene; Al-Baldawi, Harith; Foster, Paul A.
RSC Medicinal Chemistry (2025doi
 
Probing Non Peptide Agonists Binding at Human Nociceptin/Orphanin FQ Receptor: A Molecular Modelling Study
Gozzi, Matteo; Malfacini, Davide; Albanese, Valentina; Pacifico, Salvatore; Preti, Delia; Guerrini, Remo; Calò, Girolamo; Ciancetta, Antonella
RSC Medicinal Chemistry (2025doi
 
Evaluation of peptide secondary structure and intracellular uptake by introducing disubstituted amino acids into the amphipathic helical peptide C18AA
Kato, Takuma; Ofuka, Go; Kobayashi, Ryota; Asano, Akiko; Doi, Mitsunobu
Results in Chemistry 14 (2025102103 doi
 
InterDIA: Interpretable Prediction of Drug-induced Autoimmunity through Ensemble Machine Learning Approaches
Huang, Lina; Liu, Peineng; Huang, Xiaojie
Toxicology (2025154064 doi
 
Effect of triple-frequency sono-germination and soaking treatments on techno-functional characteristics of barley
Tufail, Tabussam; Ul Ain, Huma Bader; Ashraf, Jawad; Virk, Muhammad Safiullah; Ahmed, Zahoor; Dabbour, Mokhtar; Alsulami, Tawfiq; Althawab, Suleiman; Xu, Bin
Ultrasonics Sonochemistry (2025107231 doi
 
Preclinical evaluation of 68Ga-labeled peptides for targeting CD44 imaging
Pan, Xiaoyu; Liu, Yi; Liu, Xuwei; Zhang, Fengsheng; Bai, Liyan; Xi, Yue; Ji, Mengjing; Xu, Xiaoping; Liu, Fei; Li, Jindian; Song, Shaoli
VIEW n/a (n/a) (202520240081 doi
 
The antioxidant activity of monosubstituted edaravone: Theoretical insights
Vo, Quan V.; Trung, Nguyen Quang; Yen, Tran Thi; Thao, Pham Thi Thu; Thong, Nguyen Minh; Quang, Duong Tuan; Nam, Pham Cam; Huong, Dinh Quy; Mechler, Adam
Vietnam Journal of Chemistry n/a (n/a) (2025doi
 
PROTAC-induced Protein Structural Dynamics in Targeted Protein Degradation
Wu, Kingsley Y.; Hung, Ta I.; Chang, Chia-en A.
eLife Sciences Publications, Ltd (2025doi
 
Naringenin Decreases Retroperitoneal Adiposity and Improves Metabolic Parameters in a Rat Model of Western Diet-Induced Obesity
López-Almada, Gabriela; Domínguez-Avila, J. A.; Robles-Sánchez, Rosario M.; Arauz-Cabrera, Jonathan; Martínez-Coronilla, Gustavo; González-Aguilar, Gustavo A.; Salazar-López, Norma J.
Metabolites 15 (2) (2025doi
 
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket
Luo, Weihao; Liu, Runduo; Cai, Xinlin; Zhou, Qian; Zhang, Chen
Molecules 30 (3) (2025doi
 
Computer-assisted Methods and Tools for Structure- and Ligand-based Drug Design
Mishra, Saurav Kumar; Roy, Sneha; Chhetri, Tabsum; Georrge, John J.
Computational Methods for Rational Drug Design (202569-95 doi
 
Molecular Dynamics Insights into Peptide-Based Tetrodotoxin Delivery Nanostructures
Song, Shenghan; Xia, Xinyu; Shorty, Temair; Li, Tongtong; Stevens, Amy O.; Zhao, Chao; He, Yi
Molecules 30 (1) (2025doi
 
Pharmacophore Modeling in Drug Design
Ghosh, Rahul; Roy, Sharanya; Rakshit, Gourav; Singh, Nisha Kumari; Maiti, Nigam Jyoti
Computational Methods for Rational Drug Design (2025167-194 doi
 
Multifaceted Sulfonamide-Derived Thiosemicarbazones: Combining Metal Chelation and Carbonic Anhydrases Inhibition in Anticancer Therapy
Martínez-Montiel, Mónica; Arrighi, Giulia; Begines, Paloma; González-Bakker, Aday; Puerta, Adrián; Fernandes, Miguel X.; Merino-Montiel, Penélope; Montiel-Smith, Sara; Nocentini, Alessio; Supuran, Claudiu T.; Padrón, José M.; Fernández-Bolaños, José G.; López, Óscar
International Journal of Molecular Sciences 26 (3) (2025doi
 
Synthesis and Application of 4′-C-[(N-alkyl)aminoethyl]thymidine Analogs for Optimizing Oligonucleotide Properties
Fujiki, Kota; Kakisawa, Yuri; Mahmoud, Elsayed M.; Ueno, Yoshihito
Molecules 30 (3) (2025doi
 
Synthesis of Pyrazole-Based Inhibitors of the Bacterial Enzyme N-Succinyl-l,l-2,6-Diaminopimelic Acid Desuccinylase (DapE) as Potential Antibiotics
DiPuma, Thomas; Kelley, Emma H.; Thabthimthong, Teerana; Bland, Alayna; Konczak, Katherine; Torma, Katherine J.; Mohammad, Thahani S. Habeeb; Olsen, Kenneth W.; Becker, Daniel P.
International Journal of Molecular Sciences 26 (1) (2025doi
 
Tribulus terrestris Fruit Extract: Bioactive Compounds, ADMET Analysis, and Molecular Docking with Penicillin-Binding Protein 2a Transpeptidase of Methicillin-Resistant Staphylococcus epidermidis
Alzahrani, Khalid J.
Current Issues in Molecular Biology 47 (1) (2025doi
 
Scaffold Hopping and De Novo Drug Design
Chakraborty, Shrimanti; Chakraborty, Soumi; Sarkar, Biprajit; Ghosh, Rahul; Roy, Sharanya; Singh, Nisha Kumari; Rakshit, Gourav
Computational Methods for Rational Drug Design (2025195-219 doi
 
Stereoselective Synthesis and Biological Evaluation of Perhydroquinoxaline-Based κ Receptor Agonists
Hoffmann, Jonathan; Schepmann, Dirk; Daniliuc, Constantin; Bermudez, Marcel; Wünsch, Bernhard
International Journal of Molecular Sciences 26 (3) (2025doi
 
(E)-1-(3-(3-Hydroxy-4-Methoxyphenyl)-1-(3,4,5-Trimethoxyphenyl)allyl)-1H-1,2,4-Triazole and Related Compounds: Their Synthesis and Biological Evaluation as Novel Antimitotic Agents Targeting Breast Cancer
Ana, Gloria; Malebari, Azizah M.; Noorani, Sara; Fayne, Darren; O’Boyle, Niamh M.; Zisterer, Daniela M.; Pimentel, Elisangela F.; Endringer, Denise C.; Meegan, Mary J.
Pharmaceuticals 18 (1) (2025doi
 
Therapeutic Potential of Cajanus cajan (L.) Millsp. Leaf Extract in Modulating Gut Microbiota and Immune Response for the Treatment of Inflammatory Bowel Disease
Lin, Mingzhang; Piao, Linghua; Zhao, Zhendong; Liao, Li; Wang, Dayong; Zhang, Haiwen; Liu, Xiande
Pharmaceuticals 18 (1) (2025doi
 
Targeting MAO-B with Small-Molecule Inhibitors: A Decade of Advances in Anticancer Research (2012–2024)
Alsaad, Iyman; Abdel Rahman, Diana M. A.; Al-Tamimi, Ola; Alhaj, Shayma’a A.; Sabbah, Dima A.; Hajjo, Rima; Bardaweel, Sanaa K.
Molecules 30 (1) (2025doi