2020 to Date
| Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex Nature Chemical Biology 16 (1) (2020) 15-23 doi |
| A predator-prey interaction between a marine Pseudoalteromonas sp. and Gram-positive bacteria Nature Communications 11 (1) (2020) 285 doi |
| The Indian cobra reference genome and transcriptome enables comprehensive identification of venom toxins Nature Genetics (2020) doi |
| Computational Method for Structure-Based Analysis of SAR Transfer Journal of Medicinal Chemistry (2020) doi |
| Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery Journal of Medicinal Chemistry (2020) doi |
| Journeying Through the Field of Medicinal Chemistry: Perspectives from Graduate Researchers Journal of Medicinal Chemistry (2020) doi |
| Discovery of a Small Side Cavity in Sphingosine Kinase 2 that Enhances Inhibitor Potency and Selectivity Journal of Medicinal Chemistry (2020) doi |
| Ferrocene-containing hybrids as potential anticancer agents: Current developments, mechanisms of action and structure-activity relationships European Journal of Medicinal Chemistry 190 (2020) 112109 doi |
| Pyrrolo and pyrrolopyrimidine sulfonamides act as cytotoxic agents in hypoxia via inhibition of transmembrane carbonic anhydrases European Journal of Medicinal Chemistry 188 (2020) 112021 doi |
| Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping European Journal of Medicinal Chemistry 187 (2020) 111941 doi |
| Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors European Journal of Medicinal Chemistry (2020) 112107 doi |
| β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells European Journal of Medicinal Chemistry (2020) 112050 doi |
| Improvement in predicting drug sensitivity changes associated with protein mutations using a molecular dynamics based alchemical mutation method Scientific Reports 10 (1) (2020) 2161 doi |
| Target protein-oriented isolation of Hes1 dimer inhibitors using protein based methods Scientific Reports 10 (1) (2020) 1381 doi |
| Sodium-induced population shift drives activation of thrombin Scientific Reports 10 (1) (2020) 1086 doi |
| Targeting Forward and Reverse EphB4/EFNB2 Signaling by a Peptide with Dual Functions Scientific Reports 10 (1) (2020) 520 doi |
| Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization and Testing of GIST-based Solvent Functionals Journal of Chemical Information and Modeling (2020) doi |
| Tacrine-xanomeline and tacrine-iperoxo hybrid ligands: Synthesis and biological evaluation at acetylcholinesterase and M1 muscarinic acetylcholine receptors Bioorganic Chemistry 96 (2020) 103633 doi |
| Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors Bioorganic Chemistry 96 (2020) 103619 doi |
| Synthesis of sulpha drug based hydroxytriazene derivatives: anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies Bioorganic Chemistry (2020) 103642 doi |
| Tsaokopyranols A–M, 2,6-epoxydiarylheptanoids from Amomum tsao-ko and their α-glucosidase inhibitory activity Bioorganic Chemistry (2020) 103638 doi |
| Synthesis of some N-aroyl-2-oxindole benzenesulfonamide conjugates with carbonic anhydrase inhibitory activity Bioorganic Chemistry (2020) 103635 doi |
| Novel Pyrazine Based Anti-tubercular Agents: Design, Synthesis, Biological Evaluation and In Silico Studies Bioorganic Chemistry (2020) 103610 doi |
| Structure-based design and optimization of pyrimidine- and 1,2,4-triazolo[4,3-a]pyrimidine-based matrix metalloproteinase-10/13 inhibitors via Dimroth rearrangement towards targeted polypharmacology Bioorganic Chemistry (2020) 103616 doi |
| Benzoxazole Derivatives as New Generation of Anti-breast Cancer Agents Bioorganic Chemistry (2020) 103593 doi |
| Design, synthesis and biological evaluation of erythrina derivatives bearing a 1,2,3-triazole moiety as PARP-1 inhibitors Bioorganic Chemistry (2020) 103575 doi |
| Synthesis, molecular docking and biological evaluation of 2-(thiophen-2-yl)-1H-indoles as potent HIV-1 non-nucleoside reverse transcriptase inhibitors Bioorganic Chemistry 95 (2020) 103521 doi |
| Synthesis and selective inhibitory effects of some 2-oxindole benzenesulfonamide conjugates on human carbonic anhydrase isoforms CA I, CA II, CA IX and CAXII Bioorganic Chemistry 95 (2020) 103514 doi |
| SAMPL6 logP challenge: machine learning and quantum mechanical approaches Journal of Computer-Aided Molecular Design (2020) doi |
| Conformational analysis of macrocycles: comparing general and specialized methods Journal of Computer-Aided Molecular Design (2020) doi |
| Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties Molecules 25 (3) (2020) doi |
| Substituted N-(Pyrazin-2-yl)benzenesulfonamides; Synthesis, Anti-Infective Evaluation, Cytotoxicity, and In Silico Studies Molecules 25 (1) (2020) doi |
| Identifying Ortholog Selective Fragment Molecules for Bacterial Glutaredoxins by NMR and Affinity Enhancement by Modification with an Acrylamide Warhead Molecules 25 (1) (2020) doi |
| QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor Molecules 25 (1) (2020) doi |
| Promising Terpenes as Natural Antagonists of Cancer: An In-Silico Approach Molecules 25 (1) (2020) doi |
| AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism Molecules 25 (3) (2020) doi |
| Novel Peptide CM 7 Targeted c-Met with Antitumor Activity Molecules 25 (3) (2020) doi |
| Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain Molecules 25 (1) (2020) doi |
| Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites ACS Omega (2020) doi |
| Efficient Synthesis and Docking Studies of Novel Benzothiazole-Based Pyrimidinesulfonamide Scaffolds as New Antiviral Agents and Hsp90α Inhibitors ACS Omega (2020) doi |
| Synthesis, in-vitro and in-silico study of novel thiazoles as potent antibacterial agents and MurB inhibitors Archiv der Pharmazie n/a (n/a) (2020) e1900309 doi |
| rac- and meso-Cyclohexanoids: Their α-, β-glycosidases, antibacterial, antifungal activities, and molecular docking studies Archiv der Pharmazie n/a (n/a) (2020) e1900267 doi |
| Spectroscopic, crystal structural, theoretical and biological studies of phenylacetohydrazide Schiff base derivatives and their copper complexes Journal of Molecular Structure (2020) 127860 doi |
| Further Quantitative Structure–Cytotoxicity Relationship Analysis of 3-Styrylchromones Anticancer Research 40 (1) (2020) 87-95 doi |
| Discovery and Optimization of Triazine Nitrile Inhibitors of Toxoplasma gondii Cathepsin L for the Potential Treatment of Chronic Toxoplasmosis in the CNS ACS Chemical Neuroscience (2020) doi |
| Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12 ACS Combinatorial Science (2020) doi |
| Characterization of lead compounds targeting the selenoprotein thioredoxin glutathione reductase for treatment of schistosomiasis ACS Infectious Diseases (2020) doi |
| In silico maturation of affinity and selectivity of DNA aptamers against aflatoxin B1 for biosensor development Analytica Chimica Acta (2020) doi |
| Anti-hepatocellular carcinoma, antioxidant, anti-inflammation and antimicrobial investigation of some novel first and second transition metal complexes Applied Organometallic Chemistry n/a (n/a) (2020) e5432 doi |
| Synthesis, analytical and spectral characterization for new VO (II)-triazole complexes; conformational study beside MOE docking simulation features Applied Organometallic Chemistry n/a (n/a) (2020) e5505 doi |
| An Asymmetric N-Rim Partially Substituted Calix[4]pyrrole: Its Affinity for Ag(I) and its Destruction by Hg(II) Arabian Journal of Chemistry (2020) doi |
| Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1 Biochemical Pharmacology (2020) 113850 doi |
| Precise Probing of Residue Roles by NRPS Code Swapping: Mutation, Enzymatic Characterization, Modeling, and Substrate Promiscuity of Aryl Acid Adenylation Domains Biochemistry (2020) doi |
| Molecular dynamics simulation study of AG10 and tafamidis binding to the Val122Ile transthyretin variant Biochemistry and Biophysics Reports 21 (2020) 100721 doi |
| Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold Biochimica et Biophysica Acta (BBA) (2020) 129546 doi |
| Characterization of pyranose oxidase variants for bioelectrocatalytic applications Biochimica et Biophysica Acta (BBA) 1868 (2) (2020) 140335 doi |
| Comparative Structural Analysis of Different Mycobacteriophage-Derived Mycolylarabinogalactan Esterases (Lysin B) Biomolecules 10 (1) (2020) doi |
| New Thiopyrimidine-Benzenesulfonamide Conjugates as Selective Carbonic Anhydrase II Inhibitors: Synthesis, in vitro Biological Evaluation, and Molecular Docking Studies Bioorganic & Medicinal Chemistry (2020) 115329 doi |
| VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents Bioorganic & Medicinal Chemistry (2020) 115328 doi |
| A Novel Series of Cysteine-Dependent, Allosteric Inverse Agonists of the Nuclear Receptor RORγt Bioorganic & Medicinal Chemistry Letters (2020) 126967 doi |
| Physiological and morphological responses and tolerance mechanisms of Isochrysis galbana to Cr(VI) stress Bioresource Technology (2020) 122860 doi |
| Biochemical characterization and structural insights into the high substrate affinity of a dimeric and Ca2+ independent Bacillus subtilis α-amylase Biotechnology Progress n/a (n/a) (2020) e2964 doi |
| Impact of enzymatic reduction on bivalent bispecific antibody fragmentation and loss of product purity upon reoxidation Biotechnology and Bioengineering n/a (n/a) (2020) doi |
| Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions Briefings in Bioinformatics (2020) doi |
| Ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of (NH3)32 cluster: effects of electron correlation Bulletin of the Chemical Society of Japan (2020) doi |
| Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody Cell Host & Microbe (2020) doi |
| Discovery of 3,5-Dimethylpyridin-4(1H)-one Derivatives as Activators of AMP-Activated Protein Kinase (AMPK) Chem. Pharm. Bull. 68 (2020) 77-90 doi |
| A modified Arrhenius approach to thermodynamically study regioselectivity in Cytochrome P450 catalyzed substrate conversion ChemBioChem n/a (n/a) (2020) doi |
| Novel N-Acyl-1H-imidazole-1-carbothioamides: Design, Synthesis, Biological and Computational studies Chemistry & Biodiversity n/a (n/a) (2020) doi |
| New Acetohydrazides Incorporating 2-Oxoindoline and 4-Oxoquinazoline: Synthesis and Evaluation of Cytotoxicity and Caspase Activation Activity Chemistry & Biodiversity n/a (n/a) (2020) doi |
| Solution conformations explain the chameleonic behaviour of macrocyclic drugs Chemistry – A European Journal n/a (n/a) (2020) doi |
| The crucial role of metabolic regulation in differential hepatotoxicity induced by furanoids in Dioscorea bulbifera Chinese Journal of Natural Medicines 18 (1) (2020) 57-69 doi |
| Canagliflozin impairs blood reperfusion of ischaemic lower limb partially by inhibiting the retention and paracrine function of bone marrow derived mesenchymal stem cells EBioMedicine 52 (2020) 102637 doi |
| In vitro toxicity and molecular interacting mechanisms of chloroacetic acid to catalase Ecotoxicology and Environmental Safety 189 (2020) 109981 doi |
| Preparation and mechanistic studies of 2-substituted Bisthiazolidines by imine exchange European Journal of Organic Chemistry n/a (n/a) (2020) doi |
| 6-Methoxyflavanone abates cisplatin-induced neuropathic pain apropos anti-inflammatory mechanisms: A behavioral and molecular simulation study European Journal of Pharmacology 872 (2020) 172972 doi |
| Discovery of a novel niacin-lipoic acid dimer N2L attenuating atherosclerosis and dyslipidemia with non-flushing effects European Journal of Pharmacology 868 (2020) 172871 doi |
| A deep insight into mechanism for inclusion of 2R,3R-dihydromyricetin with cyclodextrins and the effect of complexation on antioxidant and lipid-lowering activities Food Hydrocolloids 103 (2020) 105718 doi |
| Ectopic suicide inhibition of thioredoxin glutathione reductase Free Radical Biology and Medicine 147 (2020) 200-211 doi |
| New thiazole, pyridine and pyrazole derivatives as antioxidant candidates: synthesis, DFT calculations and molecular docking study Heliyon 6 (1) (2020) e03185 doi |
| Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants Heliyon 6 (1) (2020) e03071 doi |
| Elucidation of Molecular Mechanism of a Selective PPARα Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations International Journal of Molecular Sciences 21 (1) (2020) doi |
| Recent Advances in Plant Chemical Biology of Jasmonates International Journal of Molecular Sciences 21 (3) (2020) doi |
| Towards an Improved Understanding of Drug Excipient Interactions to Enable Rapid Optimization of Nanosuspension Formulations International Journal of Pharmaceutics (2020) 119094 doi |
| Computer-aided screening for Suppressor of variegation 4-20 homolog 1 inhibitors and their preliminary activity validation in human osteosarcoma Journal of Biomolecular Structure and Dynamics (2020) 1-18 doi |
| Design, synthesis, and antitumor activity of novel benzoheterocycle derivatives as inhibitors of vascular endothelial growth factor receptor-2 tyrosine kinase Journal of Chemical Research (2020) 1747519819899067 doi |
| The effect of pH on antibody retention in multimodal cation exchange chromatographic systems Journal of Chromatography A (2020) 460838 doi |
| Matrix Metalloproteinase 13 Activity is Required for Normal and Hypoxia-Induced Precocious Hatching in Zebrafish Embryos Journal of Developmental Biology 8 (1) (2020) doi |
| Development and evaluation of polymeric nanocapsules for cirsiliol isolated from Jordanian Teucrium polium L. as a potential anticancer nanomedicine Journal of Drug Delivery Science and Technology 56 (2020) 101544 doi |
| Design, synthesis and evaluation of quinolinone derivatives containing dithiocarbamate moiety as multifunctional AChE inhibitors for the treatment of Alzheimer’s disease Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020) 118-128 doi |
| Synthesis and biological evaluation of novel (E)-N'-benzylidene hydrazides as novel c-Met inhibitors through fragment based virtual screening Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020) 468-477 doi |
| Eco-friendly synthesis of novel pyrimidine derivatives as potential anticancer agents Journal of Heterocyclic Chemistry n/a (n/a) (2020) doi |
| A structural basis for restricted codon recognition mediated by 2-thiocytidine in tRNA containing a wobble position inosine Journal of Molecular Biology (2020) doi |
| l-Phenylalanine Alters the Privileged Secondary Metabolite Production in the Marine-Derived Fungus Trichoderma erinaceum F1-1 Journal of Natural Products (2020) doi |
| Metal complexes of ferrocenyl-substituted Schiff base: Preparation, characterization, molecular structure, molecular docking studies, and biological investigation Journal of Organometallic Chemistry (2020) 121113 doi |
| Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions Journal of Pharmaceutical and Biomedical Analysis (2020) 113141 doi |
| Tetra-cationic platinum(II) porphyrins like a candidate photosensitizers to bind, selective and drug delivery for metastatic melanoma Journal of Photochemistry and Photobiology B: Biology 202 (2020) 111725 doi |
| Discovery of novel drug candidates based on herbaric acid derivates as potential inhibitors of the hedgehog signaling pathway in cervical cancer therapeutics Journal of Physics: Conference Series 1442 (2020) 012052 doi |
| Production of TRPV2-targeting functional antibody ameliorating dilated cardiomyopathy and muscular dystrophy in animal models Laboratory Investigation (2020) doi |
| Design and synthesis of N‑(benzylpiperidinyl)‑4‑fluorobenzamide: A haloperidol analog that reduces neuropathic nociception via σ1 receptor antagonism Life Sciences (2020) 117348 doi |
| Elucidation of a Unique Pattern and the Role of Carbohydrate Binding Module of an Alginate Lyase Marine Drugs 18 (1) (2020) doi |
| Manganese (II), ferric (III), cobalt (II) and copper (II) thiosemicarbazone Schiff base complexes: Synthesis, spectroscopic, molecular docking and biological discussions Materials Express 10 (2) (2020) 290-300 doi |
| Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder Molecular Autism 11 (1) (2020) 4 doi |
| Computational design and clinical demonstration of a copper nanocluster based universal immunosensor for sensitive diagnostics Nanoscale Advances (2020) doi |
| A crucial RNA-binding lysine residue in the Nab3 RRM domain undergoes SET1 and SET3-responsive methylation Nucleic Acids Research (2020) doi |
| Biological activity of esters of quinoxaline-7-carboxylate 1,4-di-N-oxide against E. histolytica and their analysis as potential thioredoxin reductase inhibitors Parasitology Research (2020) doi |
| Design, Synthesis and Biochemical Evaluation of Novel Ethanoanthracenes and Related Compounds to Target Burkitt’s Lymphoma Pharmaceuticals 13 (1) (2020) doi |
| Antiproliferative Activity of Secondary Metabolites from Zanthoxylum zanthoxyloides Lam: In vitro and in silico Studies Pharmacognosy Communications 10 (1) (2020) doi |
| Deep-learning- and pharmacophore-based prediction of RAGE inhibitors Physical Biology (2020) doi |
| Hyperelodiones A-C, monoterpenoid polyprenylated acylphoroglucinols from Hypericum elodeoides, induce cancer cells apoptosis by targeting RXRα Phytochemistry 170 (2020) 112216 doi |
| Involvement of Nrf2 and Keap1 in the Activation of Antioxidant Responsive Element (ARE) by Chemopreventive Agent Peptides from Soft-shelled Turtle Process Biochemistry (2020) doi |
| VH-VL interdomain dynamics observed by computer simulations and NMR Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020) doi |
| EXPRESS: S1P Receptor-Independent Lung Endothelial Cell Barrier Disruption Induced by FTY720 Regioisomers Pulmonary Circulation (2020) 2045894020905521 doi |
| Molecular modeling provides a structural basis for PERK inhibitor selectivity towards RIPK1 RSC Advances 10 (1) (2020) 367-375 doi |
| Synthetic inhibitor leads of human tropomyosin receptor kinase A (hTrkA) RSC Medicinal Chemistry (2020) doi |
| Identification of S419 on human serum albumin as a novel biomarker for sarin and cyclosarin exposure Rapid Communications in Mass Spectrometry n/a (n/a) (2020) e8721 doi |
| Spectroscopic and molecular docking studies reveal binding characteristics of nazartinib (EGF816) to human serum albumin Royal Society Open Science 7 (1) (2020) 191595 doi |
| Formulation and Evaluation of Cyclodextrin-Based Nanosponges of Griseofulvin as Pediatric Oral Liquid Dosage Form for Enhancing Bioavailability and Masking Bitter Taste Saudi Pharmaceutical Journal (2020) doi |
| Design of an in vitro biocatalytic cascade for the manufacture of islatravir Science 366 (6470) (2019) 1255 doi |
| Parathyroid Hormone Derivative with Reduced Osteoclastic Activity Promoted Bone Regeneration via Synergistic Bone Remodeling and Angiogenesis Small n/a (n/a) (2020) 1905876 doi |
| A comprehensive study on narcissus tazetta subsp. tazetta L.: Chemo-profiling, isolation, anticholinesterase activity and molecular docking of amaryllidaceae alkaloids South African Journal of Botany 130 (2020) 148-154 doi |
| In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations Structural Chemistry (2020) doi |
| Identification of novel interacting regions involving calcineurin and nuclear factor of activated T cells The FASEB Journal n/a (n/a) (2020) doi |
| Molecular docking, anti-proliferative activity and induction of apoptosis in human liver cancer cells treated with androstane derivatives: Implication of PI3K/AKT/mTOR pathway The Journal of Steroid Biochemistry and Molecular Biology (2020) 105604 doi |
| Synthesis and applications of theranostic oligonucleotides carrying multiple fluorine atoms Theranostics 10 (3) (2020) 1391-1414 doi |
| Tracing and attribution of V-type nerve agents in human exposure by strategy of assessing the phosphonylated and disulfide adducts on ceruloplasmin Toxicology 430 (2020) 152346 doi |
| Protein adduct binding properties of tabun-subtype nerve agents after exposure in vitro and in vivo Toxicology Letters 321 (2020) 1-11 doi |
| New Insights into the Type II Toxins from the Sea Anemone Heteractis crispa Toxins 12 (1) (2020) doi |
| Dissecting the molecular basis of high viscosity of monospecific and bispecific IgG antibodies mAbs 12 (1) (2020) 1692764 doi |
| Estimating and Predicting Exposure to Products from Emerging Technologies Synthetic Biology 2020: Frontiers in Risk Analysis and Governance Springer International Publishing (2020) 107-142 doi |
| Molecular Docking Using Quantum Mechanical-Based Methods Quantum Mechanics in Drug Discovery Springer US (2020) 269-284 doi |
| Chapter 8 Emerging and Reemerging Viral Pathogens Academic Press (2020) 121-145 doi |
| Computational Structural Biology for Drug Discovery Structural Biology in Drug Discovery (2020) 347-361 doi |
| Conformational Searching with Quantum Mechanics Quantum Mechanics in Drug Discovery Springer US (2020) 207-229 doi |
| Chapter 17 Biophysical Characterization of Proteins in Developing Biopharmaceuticals (Second Edition) Elsevier (2020) 505-526 doi |
| Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods Quantum Mechanics in Drug Discovery Springer US (2020) 143-148 doi |
| Chapter 9 Emerging and Reemerging Viral Pathogens Academic Press (2020) 147-177 doi |
| Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers Ecotoxicological QSARs Springer US (2020) 681-705 doi |
| Chapter Two Advances in Molecular Toxicology 13 Elsevier (2020) 31-68 doi |