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Structural and Computational-Driven Molecule Design in Drug Discovery

This Special Issue aimed to provide deep mechanistic insights into strategies in structural dynamics studies and computational methods. The areas of research included but were not limited to the following: structural dynamics studies, computer-aided drug designs, molecular dynamic simulations, molec...

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Korporace:	Ciftci, Halil ?brahim, Sever, Belgin, Demirci, Hasan
Médium:	Livro
Jazyk:	Inglês
Vydáno:	MDPI - Multidisciplinary Digital Publishing Institute 2024
Témata:	thema EDItEUR::M Medicine and Nursing thema EDItEUR::M Medicine and Nursing::MQ Nursing and ancillary services::MQP Pharmacy / dispensing 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 ADEMT molecular dynamic MM-PBSA Pd(II) complexes X-ray structure antibacterial activity antitumor activity in silico study benzofuran-1,3,4-oxadiazole tuberclosis Pks13 inhibitor ADMET study SAR artificial intelligence drug discovery AI-assisted content generation AI-limitations galactosides dengue virus antimicrobial dynamics ADMET chickpea bioactive peptides DPP-IV inhibitors in silico 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 MT1 and MT2 molecular dynamic simulations acetylcholinesterase zebrafish hepatitis B virus hepatitis C virus (+)-catechin 3-gallate ?-sitosterol KEGG protein–protein interactions cell-penetrating peptides drug conjugates biological membrane penetratin cyclic peptides explicit membrane model intracellular target Desmond in silico simulation protein kinase cancer neurodegenerative diseases covalent inhibitors ?-keto esters DFT docking LasR and LuxS quorum sensing natural bioactive compounds natural products network pharmacology ischemic stroke flavonoids terpenoids analgesic 5-acetamido-2-hydroxy benzoic acid ADME toxicity TRAF6 zinc finger RING domain X-ray crystallography structural biology Turkish light source “Turkish DeLight” molecular modelling pharmacokinetic determinants human acetylcholinesterase human butyrylcholinesterase human beta-secretase 1 cytotoxic iridoids dipole moment QSAR ligand-based design bigel Calophyllum inophyllum calanolide A piscean collagen tamanu oil drug design novel molecules encoder–decoder transformer quantitative estimate of drug-likeness (QED) validity reinforcement learning
On-line přístup:	https://directory.doabooks.org/handle/20.500.12854/139212
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Structural and Computational-Driven Molecule Design in Drug Discovery

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