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Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches

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Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and Hydroxychloroquine against Main Protease of COVID-19

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Influence of dipole moments on the medicinal activities of diverse organic compounds

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Quantum Chemistry Calculations for Metabolomics

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Benzimidazole based hybrids against complex diseases: A catalogue of the SAR profile

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Synthesis and Biological Activity of Novel Pyrazol-5-yl-benzamide Derivatives as Potential Succinate Dehydrogenase Inhibitors

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High-Fidelity Sequence-Selective Duplex Formation by Recognition-Encoded Melamine Oligomers

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Discovery of Amide-Functionalized Benzimidazolium Salts as Potent α-Glucosidase Inhibitors

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Fibrous Scaffolds From Elastin-Based Materials

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Synthesis and Biological Activity of Novel Antifungal Leads: 3,5-Dichlorobenzyl Ester Derivatives

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Synthesis, spectroscopic analysis and DFT studies of N-(2-methyl-5-nitro-phenyl)benzamide organic single crystal

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Synthesis, Bioactivity Assessment, and Molecular Docking of Non-sulfonamide Benzimidazole-Derived N-Acylhydrazone Scaffolds as Carbonic Anhydrase-II Inhibitors

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Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design

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Biosynthesis and Chemical Applications of Thioamides

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Amides Derived from Vanillic Acid: Coupling Reactions, Antimicrobial Evaluation, and Molecular Docking

(2019) Ana Júlia de Morais Santos Oliveira et al.   Biomed Research International

Density functional theory studies on the structures and vibrational spectroscopic characteristics of nickel, copper and zinc naphthalocyanines

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Benchmark study of the Linear and Nonlinear Optical Polarizabilities in Proto-type NLO Molecule of Para-Nitroaniline

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Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7

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Vibrational Spectroscopy Fingerprinting in Medicine: from Molecular to Clinical Practice

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The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor

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Structural analyses ofCandida albicanssterol 14α-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis

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Pharmacophore-Based Virtual Screening of Novel Inhibitors and Docking Analysis for CYP51A from Penicillium italicum

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Synthesis, characterization and properties of nicotinamide and isonicotinamide complexes with diverse dicarboxylic acids

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BDDCS, the Rule of 5 and drugability

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First Principles’ Investigation of Electronic Properties of Hf, Ag, Cd, Zn, Ce, Nd, Sm-Modified Lead Zirconate Titanate

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Synthesis, crystal structure analysis, spectral IR, NMR UV–Vis investigations, NBO and NLO of 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide with use of X-ray diffractions studies along with DFT calculations

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Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs

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Molecular Docking Evaluation of Imidazole Analogues as Potent Candida albicans 14α-Demethylase Inhibitors

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Review of Spectrometric Identification of Organic Compounds, 8th EditionSpectrometric Identification of Organic Compounds, 7th edition by Robert M. Silverstein, Francis X. Webster, David J. Kiemle, and Robert L.Bryce. John Wiley and Sons: Hoboken, NJ, 2015. viii + 455 pp. ISBN 978-0-470-61637-6 (paperback). $190.42

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pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

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4-Bromo-N-(2-nitrophenyl)benzamide

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Exploiting Locality in Quantum Computation for Quantum Chemistry

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Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development

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A Synthetic Zipper Peptide Motif Orchestrated via Co-operative Interplay of Hydrogen Bonding, Aromatic Stacking, and Backbone Chirality

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Simulating Chemistry Using Quantum Computers

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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Role of quantum chemical calculations in molecular biophysics with a historical perspective

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