Structural and Computational-Driven Molecule Design in Drug Discovery

© 2024 by the authors; CC BY-NC-ND license

SARS-CoV-2; COVID-19; drug repositioning; in silico studies; E protein; furan-1,3,4-oxadiazole; hTYR; hTYRP1; melanogenesis; molecular docking; MD simulations; substituted phenylacetic acid; Cu(II) carboxylates; DNA binding; enzymatic activity; antioxidant activity; bitter almond; EGFR; HER2; molecular docking; ADEMT; molecular dynamic; MM-PBSA; Pd(II) complexes; X-ray structure; antibacterial activity; antitumor activity; in silico study; molecular docking; benzofuran-1,3,4-oxadiazole; tuberclosis; Pks13 inhibitor; molecular docking; MM-PBSA; MD simulations; ADMET study; SAR; artificial intelligence; drug discovery; AI-assisted content generation; AI-limitations; galactosides; dengue virus; antimicrobial; molecular docking; dynamics; ADMET; chickpea; bioactive peptides; DPP-IV inhibitors; in silico; molecular docking; ADMET; MRSA; shikimate pathway; dehydroquinate dehydratase; virtual screening; molecular dynamics; computer-aided drug design; AChE/BChE; Alzheimer’s disease; neurodegenerative disorders; antioxidants; donepezil; melatonin; neuroprotection; SH-SY5Y; Neuro-2a; BBB; molecular docking; MT1 and MT2; molecular dynamic simulations; molecular docking; neuroprotection; acetylcholinesterase; zebrafish; hepatitis B virus; hepatitis C virus; (+)-catechin 3-gallate; β-sitosterol; KEGG; protein–protein interactions; cell-penetrating peptides; molecular dynamics; drug conjugates; biological membrane; penetratin; cyclic peptides; explicit membrane model; intracellular target; Desmond; in silico simulation; protein kinase; cancer; neurodegenerative diseases; covalent inhibitors; β-keto esters; DFT; docking; LasR and LuxS; quorum sensing; natural bioactive compounds; natural products; network pharmacology; neuroprotection; ischemic stroke; flavonoids; terpenoids; analgesic; 5-acetamido-2-hydroxy benzoic acid; molecular docking; ADME; toxicity; TRAF6; zinc finger; RING domain; cancer; X-ray crystallography; structural biology; Turkish light source “Turkish DeLight”; molecular modelling; pharmacokinetic determinants; Alzheimer’s disease; human acetylcholinesterase; human butyrylcholinesterase; human beta-secretase 1; cytotoxic iridoids; SAR; DFT; dipole moment; QSAR; ligand-based design; bigel; Calophyllum inophyllum; calanolide A; piscean collagen; tamanu oil; molecular docking; ADMET; artificial intelligence; drug design; novel molecules; encoder–decoder; transformer; quantitative estimate of drug-likeness (QED); virtual screening; validity; reinforcement learning; molecular docking