Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods철저한 구조 기반 가상 스크리닝, 분자 역학 시뮬레이션을 사용하여 B.1.617.2(델타), AY.1(델타 플러스) 및 C.37(람다) SARS-CoV-2 변이체에서 중요한 스파이크 돌연변이를 타겟팅하기 위한 전산 용도 변경 접근 방식 및 MM-PBSA 방법Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] ACE-2 acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin-converting enzyme 2 approach Area atovaquone AY.1 B.1.617.2 binding affinity binding site candidate causative agent complex complexes Compound contagious contribute coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical Delta delta variant Delta variants docking result docking results drug Drug repurposing drug-likeness drugs eight enzyme FDA approved drug FDA approved Drugs followed by genomic help heparin highest binding affinity Host hydrogen Hydrogen bond identify in silico inhibiting inhibitor inhibitors interact Interaction interactions Lambda Ligand MD simulation MD simulations molecular molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics morbidity and mortality mortality rates Mutation mutations Praziquantel Protein Proteins RBD Receptor-binding domain reported Research researcher residue SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 variant selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation spike spike mutation Spike protein stability surface surface area targets the receptor-binding domain the spike protein variant variants variants of concern viral cell Virtual screening VoC was done was performed wild type Wuhan Wuhan, China [DOI] 10.1016/j.compbiomed.2022.105709 PMC 바로가기 [Article Type] Article
Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the pharmacophore sitesSARS-CoV-2에 대한 라우로일 티미딘 유사체의 합성, 항균, 분자 도킹 및 분자 역학 연구: POM 연구 및 약전 부위 식별Article Published on 2022-08-012022-09-11 Journal: Bioorganic chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 6LU7 aliphatic Analysis antimicrobial Antimicrobial activities Antiviral aromatic group Bacteria binding binding affinity characterisation chemical structures Combination complex Compound condition COVID-19 COVID-19 pandemic cytotoxicity distribution drug-likeness drug-resistant drugs evaluate experiment FIVE fungi HCQ help Hydroxychloroquine in silico in vitro indicated Interaction investigated less metabolism molecular molecular docking molecular dynamics Molecular dynamics simulation MONITOR nucleoside nucleoside analog nucleoside analogs observation Pass PASS and POM pharmacophore sites identification Pathologies performed Perspective pharmacokinetic physicochemical physiological condition precursor protease respiratory pathologies SARS-CoV-2 SARS-CoV-2 main protease selectivity shown stability Structure Support synthesis synthesised thymidine Thymidine analogs. Treatment viral respiratory was performed [DOI] 10.1016/j.bioorg.2022.105850 PMC 바로가기 [Article Type] Article
Novel Galactopyranoside Esters: Synthesis, Mechanism, In Vitro Antimicrobial Evaluation and Molecular Docking Studies새로운 갈락토피라노사이드 에스테르: 합성, 메커니즘, 시험관 내 항균성 평가 및 분자 도킹 연구Article Published on 2022-06-272022-09-12 Journal: Molecules [Category] COVID19(2023년), MERS, SARS, 진단, [키워드] 6LU7 activity ADMET studies antifungal agents antimicrobial antimicrobial agents antiviral drugs Aspergillus fumigatus binding energy Bioavailability catalyzed conducted distribution drug-likeness dynamics simulation in vitro indicated inhibitor metabolism methyl α-D-galactopyranoside esters molecular molecular docking novel one-step acylation. PDB produced protease reactivity SARS-CoV-2 sequence supported synthesis the SARS-CoV-2 these compound Toxicity [DOI] 10.3390/molecules27134125 PMC 바로가기 [Article Type] Article
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19COVID-19에 대한 항바이러스제로서 천연 화합물을 스크리닝하기 위한 다단계 접근법Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] analyses Analysis analyzed Antiviral approach attachment AutoDock vina Cluster analyses Compound computer-aided drug design COVID-19 database DFT disrupt docked docking domain drug drug design drug treatments drug-likeness effort exploratory Frame high-affinity binding host cell host cells identify inhibitor inhibitors Interaction ligands machine learning approach machine learning approaches Prevent Principal component principal component analysis protein-ligand interaction protocol RBD RBD domain RBD region SARS-CoV-2 spike receptor-binding domain Spread the RBD therapeutic agent was performed [DOI] 10.1016/j.compbiolchem.2022.107694 PMC 바로가기 [Article Type] Article
In silico study of potential antiviral activity of copper(II) complexes with non-steroidal anti-inflammatory drugs on various SARS-CoV-2 target proteins다양한 SARS-CoV-2 표적 단백질에 대한 비스테로이드성 항염증제와 구리(II) 복합체의 잠재적 항바이러스 활성에 대한 실리코 연구Article Published on 2022-06-012022-09-11 Journal: Journal of inorganic biochemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3C–like cysteine main protease antiviral activity Antiviral agents biological activity Cancer cell line clonixin complex complexes copper coronavirus 2 Coronavirus 2019 COVID-19 cysteine cytotoxic cytotoxic activity distribution drug-likeness evaluated fenoprofen FIVE ibuprofen in silico in silico predictive tools. in vitro ligands loxoprofen M pro metabolism molecular docking studies non-steroidal anti-inflammatory drug Non-steroidal anti-inflammatory drugs non-structural protein non-structural proteins nsp10 Nsp16–Nsp10 2′–O–methyltransferase complex Nsps pandemic Papain-like protease Papain–like protease performed pharmacokinetic pharmacokinetic data physicochemical PLPro Predictive protease Protein RdRP respiratory RNA RNA-dependent RNA polymerase RNA–dependent RNA polymerase SARS-CoV-2 SARS–CoV–2 target proteins Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus silico predictions target protein target proteins therapeutic target Toxicity [DOI] 10.1016/j.jinorgbio.2022.111805 PMC 바로가기 [Article Type] Article
Structure-based identification of potential SARS-CoV-2 main protease inhibitors잠재적인 SARS-CoV-2 주요 프로테아제 억제제의 구조 기반 식별Article Published on 2022-05-012022-09-12 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 진단, [키워드] ADMET approach bind complex complexes coronavirus disease COVID-19 COVID-19 infection COVID19 docking drug design Drug screening drug target drug-likeness effective enzyme FIVE high affinity inhibitor inhibitors of SARS-CoV-2 M pro Main protease inhibitor MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations pharmacophore pharmacophore modeling protease protein-ligand required SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease these compound Vaccine viral replication [DOI] 10.1080/07391102.2020.1848634 PMC 바로가기 [Article Type] Article
In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRpReview article Published on 2022-05-012022-10-05 Journal: Saudi Pharmaceutical Journal : SPJ [Category] 신약개발, 치료제, [키워드] anti-viral activity antiviral activities antiviral activity approach approved binding caffeic acid caused Characteristics Chinese Compound compounds COVID-19 COVID-19 disease docking study drug drug candidate drug-likeness drugs enzyme explained ferulic acid FIVE Health Infection Inhibitory effects molecular docking Molecular docking study MPro naringenin novel SARS-CoV-2 virus offer pandemic pharmacokinetic analysis Pneumonia polyphenol polyphenols quercetin RdRP RdRp active site recent Replication reported SARS-CoV-2 the SARS-CoV-2 therapeutic effect Transcription Transmission Treatment Vitis amurensis WHO World Health Organization [DOI] 10.1016/j.jsps.2022.02.014 [Article Type] Review article
Docking Analysis of Some Bioactive Compounds from Traditional Plants against SARS-CoV-2 Target ProteinsSARS-CoV-2 표적 단백질에 대한 전통적인 식물의 일부 생리 활성 화합물의 도킹 분석Article Published on 2022-04-202022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] Absorption binding affinity binding energy binding site bioactive compounds caffeic acid Cepharanthine Chimera Compound COVID-19 COVID-19 patients Curcumin cytochrome P450 Cytochrome P450 enzymes demonstrated docked drug-likeness exhibited Express expressed flavin global pandemic inhibited inhibiting inhibitor inhibitors inhibitory effect introduced Ligand ligands Medicine molecular molecular docking Multidrug resistance Papain Papain-like protease pharmacokinetic plant plants PLPro predicted prediction protease Protein protocol Quinine RdRP required Research Result RNA RNA dependent RNA polymerase RNA polymerase rule S-protein SARS-CoV-2 Spike protein suggested target target protein target proteins tested the disease theaflavin these compound these compounds Traditional traditional plants. treating COVID-19 patient Treatment viral spike protein Withaferin A [DOI] 10.3390/molecules27092662 PMC 바로가기 [Article Type] Article
In silico analysis of the interactions of certain flavonoids with the receptor-binding domain of 2019 novel coronavirus and cellular proteases and their pharmacokinetic properties특정 플라보노이드와 2019년 신종 코로나바이러스 수용체 결합 도메인의 상호작용 및 세포성 프로테아제 및 이들의 약동학적 특성에 대한 실리코 분석Article Published on 2022-04-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] 2019 2019 novel coronavirus 2019-nCoV acute respiratory syndrome coronavirus Analysis binding blood-brain barrier cathepsin B caused cellular protease cellular proteases Compound conducted coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 death drug-likeness eukaryotic cells evaluated FIVE flavonoid flavonoids gallate glycoprotein hepatotoxicity hydrogen Hydrogen bond inhibit Interaction interactions microorganism MM/PBSA molecular molecular docking molecular dynamics Molecular mechanics nCoV P-glycoprotein pharmacokinetic Protein Proteins RBD Receptor binding domain respiratory SARS-CoV-2 Serine serine protease severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 spike glycoprotein subgroup substrate supported surface area target proteins the receptor-binding domain TMPRSS2 Toxicity transmembrane serine protease transmembrane serine protease 2 Van [DOI] 10.1080/07391102.2020.1840444 PMC 바로가기 [Article Type] Article
Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics simulations and quantum computationsSARS-CoV-2 프로테아제 효소에 대한 잠재적 억제제로서의 메틸 β-D-갈락토피라노사이드 에스테르: 합성, 항균, PASS, 분자 도킹, 분자 역학 시뮬레이션 및 양자 계산Article Published on 2022-04-012022-09-11 Journal: Glycoconjugate journal [Category] Coronavirus, COVID19(2023년), SARS, 치료제, [키워드] activate active site activities aliphatic antimicrobial aromatic ASN142 AutoDock AutoDock vina Bacillus subtilis Bacteria binding affinities binding modes can be used chemical structures Combination Compound computation Concentration Cys145 demonstrated Density functional theory determine distribution docking drug-likeness drugs Efficacy electrostatic enthalpy Escherichia coli evaluated FIVE free energy fungal pathogens fungi Gly143 group His41 hydrogen Hydrogen bond in silico in vitro inhibitor inhibitory concentration Interaction kinetic MBC metabolism Methyl β-D-galactopyranoside MGP molecular molecular docking molecular dynamics Molecular dynamics simulation Pass Pathogens performed pharmacokinetic physicochemical protease residues SAR SARS-CoV-2 main protease SARS-CoV-2 protease SARS-CoV-2 protease. selected statistical analysis Strains Structure structure activity relationship sugar synthesis the binding affinity the SARS-CoV-2 theory THR26 Toxicity treated variety [DOI] 10.1007/s10719-021-10039-3 PMC 바로가기 [Article Type] Article