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Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions

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Anticoagulant and antithrombotic activities of modified xylofucan sulfate from the brown alga Punctaria plantaginea

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Binuclear Schiff base copper(II) complexes: Syntheses, crystal structures, HSA interaction and anti-cancer properties

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Mechanisms of Loss of Functions of Human Angiogenin Variants Implicated in Amyotrophic Lateral Sclerosis

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Binding Mechanism of the Farnesoid X Receptor Marine Antagonist Suvanine Reveals a Strategy To Forestall Drug Modulation on Nuclear Receptors. Design, Synthesis, and Biological Evaluation of Novel Ligands

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Acetic Acid Aldose Reductase Inhibitors Bearing a Five-Membered Heterocyclic Core with Potent Topical Activity in a Visual Impairment Rat Model

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Design, synthesis, biological evaluation and molecular modeling of 1,3,4-oxadiazoline analogs of combretastatin-A4 as novel antitubulin agents

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Blockade of cholecystokinin-2 receptor and cyclooxygenase-2 synergistically induces cell apoptosis, and inhibits the proliferation of human gastric cancer cells in vitro

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Nemorubicin and doxorubicin bind the G-quadruplex sequences of the human telomeres and of the c-MYC promoter element Pu22

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PI-273, a Substrate-Competitive, Specific Small-Molecule Inhibitor of PI4KIIα, Inhibits the Growth of Breast Cancer Cells

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Effect of Vitamin K3 Inhibiting the Function of NorA Efflux Pump and Its Gene Expression on Staphylococcus aureus

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Interaction of food colorant indigo carmine with human and bovine serum albumins: A multispectroscopic, calorimetric, and theoretical investigation

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A Review on Molecular Docking As an Interpretative Tool for Molecular Targets in Disease Management

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Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors

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Molecular Features of Neonicotinoid Pharmacophore Variants Interacting with the Insect Nicotinic Receptor

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The human carcinogen aristolochic acid i is activated to form DNA adducts by human NAD(P)H:quinone oxidoreductase without the contribution of acetyltransferases or sulfotransferases

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Protein Flexibility in Virtual Screening: The BACE-1 Case Study

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Scoring Functions for Prediction of Protein-Ligand Interactions

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Comparison of the Reactivity of Antimalarial 1,2,4,5-Tetraoxanes with 1,2,4-Trioxolanes in the Presence of Ferrous Iron Salts, Heme, and Ferrous Iron Salts/Phosphatidylcholine

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Synthesis and Biological Evaluation of Ru(II) and Pt(II) Complexes Bearing Carboxyl Groups as Potential Anticancer Targeted Drugs

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Catalysis and inhibition of tyrosinase in the presence of cinnamic acid and some of its derivatives

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Inhibitory Potency against Human Acetylcholinesterase and Enzymatic Hydrolysis of Fluorogenic Nerve Agent Mimics by Human Paraoxonase 1 and Squid Diisopropyl Fluorophosphatase

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Investigation of protein binding affinity in multimodal chromatographic systems using a homologous protein library

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Crystal Structure of the AmpR Effector Binding Domain Provides Insight into the Molecular Regulation of Inducible AmpC β-Lactamase

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Computational Methods of Studying the Binding of Toxins From Venomous Animals to Biological Ion Channels: Theory and Applications

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Metoclopramide is metabolized by CYP2D6 and is a reversible inhibitor, but not inactivator, of CYP2D6

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Computationally Efficient and Accurate Enantioselectivity Modeling by Clusters of Molecular Dynamics Simulations

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Rational Discovery of Dengue Type 2 Non‐Competitive Inhibitors

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Exploring the Chemical Space of G-Quadruplex Binders: Discovery of a Novel Chemotype Targeting the Human Telomeric Sequence

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Solvent structure improves docking prediction in lectin–carbohydrate complexes

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Antroquinonol D, Isolated from Antrodia camphorata , with DNA Demethylation and Anticancer Potential

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Discovery of novel chemoeffectors and rational design of Escherichia coli chemoreceptor specificity

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Prediction of the key binding site of odorant‐binding protein of H olotrichia oblita F aldermann ( C oleoptera: S carabaeida)

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Design and synthesis of thiazole derivatives as potent FabH inhibitors with antibacterial activity

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Design, Synthesis, and Docking Studies of Peptidomimetics Based on HER2–Herceptin Binding Site with Potential Antiproliferative Activity Against Breast Cancer Cell lines

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Histone Deacetylase Inhibition Activity and Molecular Docking of (E )‐Resveratrol: Its Therapeutic Potential in Spinal Muscular Atrophy

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Characterization of molecular recognition of STAT3 SH2 domain inhibitors through molecular simulation

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7-Azaindole-1-carboxamides as a new class of PARP-1 inhibitors

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Ring-opening polymerization of ɛ-caprolactone catalyzed by a novel thermophilic esterase from the archaeon Archaeoglobus fulgidus

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Formononetin/methyl-β-cyclodextrin inclusion complex incorporated into electrospun polyvinyl-alcohol nanofibers: Enhanced water solubility and oral fast-dissolving property

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Copper(II) complexes based on thiosemicarbazone ligand: Preparation, crystal structure, Hirshfeld surface, energy framework, antiMycobacterium activity, in silico and molecular docking studies

Souza, R. A. C., Costa, W. R. P., Faria, E. D. F., Bessa, M. A. D. S., Menezes, R. D. P., Martins, C. H. G., Maia, P. I. S., Deflon, V. M., & Oliveira, C. G. (2021) · Journal of Inorganic Biochemistry · doi:10.1016/j.jinorgbio.2021.111543 · Cited by 49

Phenylpyrazolo[1,5-a]quinazolin-5(4H)-one: A Suitable Scaffold for the Development of Noncamptothecin Topoisomerase I (Top1) Inhibitors

Taliani, S., Pugliesi, I., Barresi, E., Salerno, S., Marchand, C., Agama, K., Simorini, F., Motta, C. L., Marini, A. M., Leva, F. S. D., et al. (2013) · Journal of Medicinal Chemistry · doi:10.1021/jm400932c · Cited by 49

Computational docking simulations of a DNA-aptamer for argininamide and related ligands

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VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters

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Morning glory resin glycosides as α-glucosidase inhibitors: In vitro and in silico analysis

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ITScore-NL: An Iterative Knowledge-Based Scoring Function for Nucleic Acid–Ligand Interactions

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Evaluation of selected antitumor agents as subversive substrate and potential inhibitor of trypanothione reductase: an alternative approach for chemotherapy of Leishmaniasis

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Metronidazole acid acyl sulfonamide: A novel class of anticancer agents and potential EGFR tyrosine kinase inhibitors

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Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase

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Design, modeling, synthesis and biological activity evaluation of camptothecin-linked platinum anticancer agents

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Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations

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Targeted inhibition of cell-surface serine protease Hepsin blocks prostate cancer bone metastasis

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Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids

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Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine’s Biological Activity

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Synthesis, spectroscopic characterization, biological activity, DFT and molecular docking study of novel 4-hydroxycoumarine derivatives and corresponding palladium(II) complexes

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Advances in nuclear magnetic resonance for drug discovery

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Advances in Human-Protein Interaction - Interactive and Immersive Molecular Simulations

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3,6-Bis(3-alkylguanidino)acridines as DNA-intercalating antitumor agents

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Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Haress, N. G., Al-Omary, F. A. M., El-Emam, A. A.-R., Mary, Y. S., Panicker, C. Y., Al‐Saadi, A. A., War, J. A., & Alsenoy, C. V. (2014) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2014.07.077 · Cited by 47

Discovery of 1H-benzo[d][1,2,3]triazol-1-yl 3,4,5-trimethoxybenzoate as a potential antiproliferative agent by inhibiting histone deacetylase

Fu, J., Yang, Y., Zhang, X., Mao, W.-J., Zhang, Z., & Zhu, H. (2010) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2010.10.049 · Cited by 47

Binding of Clostridium difficile toxins to human milk oligosaccharides

El-Hawiet, A., Kitova, E. N., Kitov, P. I., Eugenio, L., Ng, K. K.-S., Mulvey, G. L., Dingle, T. C., Szpacenko, A., Armstrong, G. D., & Klassen, J. S. (2011) · Glycobiology · doi:10.1093/glycob/cwr055 · Cited by 47

Warfarin and Flavonoids Do Not Share the Same Binding Region in Binding to the IIA Subdomain of Human Serum Albumin

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Inhibitory effects of four anthraquinones on tyrosinase activity: Insight from spectroscopic analysis and molecular docking

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ABS–Scan: In silico alanine scanning mutagenesis for binding site residues in protein–ligand complex

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Progresses in the pursuit of aldose reductase inhibitors: The structure-based lead optimization step

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The cell cycle as a therapeutic target against Trypanosoma brucei: Hesperadin inhibits Aurora kinase‐1 and blocks mitotic progression in bloodstream forms

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On-the-fly QM/MM docking with attracting cavities.

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Synthesis and Evaluation of New Thiodigalactoside‐Based Chemical Probes to Label Galectin‐3

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A possible overestimation of the effect of acetylation on lysine residues in KQ mutant analysis

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Fructose 1‐phosphate is the one and only physiological effector of the Cra (FruR) regulator of Pseudomonas putida

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Novel Anticancer Agents Based on Targeting the Trimer Interface of the PRL Phosphatase

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