Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19분자 도킹, 결합 모드 분석, 분자 역학 및 SARS-COV-2 주요 프로테아제에 대한 선택적 전위 항 바이러스제의 ADMET/독성 특성의 예측 : CovID-19에 대항하기위한 약물 용도를 향한 노력Article Published on 2021-08-012022-08-31 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acid residue amino acid residues Analysis Antiviral antiviral agent Antiviral agents antiviral drug antiviral molecules ARB Arbidol AutoDock binding carried Chloroquine complex COVID-19 crystal structure Cys145 digestion direction docking Docking studies docking study drug design Drug discovery drug target Dynamics/simulation study effort enzyme exhibited FDA-approved drug FDA-approved drugs Glu166 glycyrrhizin GS441524 HCQ HIS163 Hydroxychloroquine in silico indicated inhibitory Interaction lead Ligand M pro mechanism molecular molecular docking molecular docking studies Molecular docking study molecular dynamics molecules MPro not need polyprotein Potential Potential antiviral agents present protease Protein provide RDV reason reason for Remdesivir RMSD SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease (Mpro). selected selective stability starting point starting points suggested tested Toxicity Viral [DOI] 10.1007/s11030-021-10188-5 PMC 바로가기 [Article Type] Article
Antiviral effects of probiotic metabolites on COVID-19COVID-19에 대한 프로바이오틱 대사물의 항바이러스 효과Article Published on 2021-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] ACE2 ACE2 receptor protein angiotensin Angiotensin-converting enzyme binding binding energy catalytic site complexes COVID-19 Docking studies docking study Effect effort enzyme Epidemic Health host cells Human human ACE2 receptor inhibiting Interaction mechanism metabolite metabolites molecular dynamics other compounds pathogenic plantaricin polymerase Probiotics Protein RBD RdRP receptor protein residue residues RNA RNA dependent RNA polymerase RNA-dependent RNA polymerase S protein S proteins SARS Coronavirus SARS-CoV-2 RdRp Spike protein Spike proteins stability Treatment virus [DOI] 10.1080/07391102.2020.1775123 PMC 바로가기 [Article Type] Article
Search for Non-Protein Protease Inhibitors Constituted with an Indole and Acetylene CoreArticle Published on 2021-06-232022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Acetylene anticancer core docking Docking studies drug target enzyme evaluated FIVE indole indole derivatives inhibitor inhibitor of proteases kindred KLK5 KLK5 protease molecular molecular target polar protease Proteases Replication SARS-CoV-2-Mpro serine protease studies in silico synthesis virus was obtained [DOI] 10.3390/molecules26133817 PMC 바로가기 [Article Type] Article
Rhamnolipids Nano-Micelles as a Potential Hand SanitizerArticle Published on 2021-06-222022-10-27 Journal: Antibiotics [Category] COVID-19, [키워드] active site adopted antibacterial agent antiviral agent antiviral treatments Bacteria caused characterized China Computational study COVID-19 demonstrated docking Docking studies hand Health hygiene in vitro Interaction investigated medium membrane permeability molecular multidrug resistant nano-micelles non-structural protein pandemic disease performed Perspective Potential problem produced Proteins Pseudomonas aeruginosa Rhamnolipid rhamnolipids SARS-CoV-2 selected shown silico study social distancing suggested the SARS-CoV-2 utility virus transmission [DOI] 10.3390/antibiotics10070751 PMC 바로가기 [Article Type] Article
Reckoning γ-Glutamyl-S-allylcysteine as a potential main protease (m pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation도킹 및 분자 역학 시뮬레이션을 사용하여 식별된 새로운 SARS-CoV-2 바이러스의 잠재적인 주요 프로테아제(m pro) 억제제로 γ-글루타밀-S-알릴시스테인 계산Article Published on 2021-05-012022-09-11 Journal: Drug development and industrial pharmacy [Category] SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Allium allium sativum antiviral molecules Asthma Cancer condition coronavirus Coronavirus-2 COVID COVID-19 COVID-19 infection Curcuma death diabetes dimeric docking Docking studies docking study Glu166 hydrogen immune Immunocompromised patients immunomodulatory India Infection inhibitor investigated M pro malaria microbial infections molecular docking Molecular dynamics simulation Molecular simulation novel SARS-CoV-2 virus Ocimum tenuiflorum outbreak past Patient plant predict pregnant women protease provided reported Research residue SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2 Spread Traditional Treatment Withania somnifera Wuhan, China [DOI] 10.1080/03639045.2021.1934857 PMC 바로가기 [Article Type] Article
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19코보페놀 A는 COVID-19 차단을 위한 리드 화합물인 SARS-CoV-2의 스파이크 RBD 도메인과 숙주 ACE2 수용체의 결합을 억제합니다Article Published on 2021-02-252022-09-11 Journal: The journal of physical chemistry letters [Category] 신약개발, [키워드] ACE2 ACE2 receptor angiotensin binding binding free energies binding free energy blocking Cell Compound COVID-19 docking Docking studies free energies Host human Angiotensin-converting enzyme hydrophobic hydrophobic pocket in vitro inhibit inhibit SARS-CoV-2 inhibitor inhibitors Interaction lead library molecular dynamics Molecular dynamics simulation molecular dynamics simulations predicted RBD receptor Receptor binding domain SARS-CoV-2 SARS-CoV-2 viral infection spike Spike receptor binding domain Viral viral infection Virtual screening [DOI] 10.1021/acs.jpclett.0c03119 PMC 바로가기 [Article Type] Article
Flexibility and mobility of SARS-CoV-2-related protein structuresSARS-CoV-2 관련 단백질 구조의 유연성 및 이동성Article Published on 2021-02-192022-08-31 Journal: Scientific Reports [Category] MERS, 신약개발, 치료제, [키워드] antiviral drug Biochemistry Biological physics Biophysics Complete Computational biology and bioinformatics database develop Docking studies docking study domain drugs example flexibility identify in silico in vitro in vivo information movement pandemic PDB Protein protein structures Proteins resolved rigidity S1 subunit SARS-CoV-2 drug SARS-CoV-2 spike SARS-CoV-2 spike protein Scientific community Structure structures targets the S1 subunit the SARS-CoV-2 Vaccine Viral proteins [DOI] 10.1038/s41598-021-82849-2 PMC 바로가기 [Article Type] Article
FDA recommended potent drugs against COVID-19: Insight through molecular dockingResearch article Published on 2021-01-142022-10-05 Journal: Sensors (Basel, Switzerland) [Category] 치료제, [키워드] affected approved Auto-dock China close contact coronavirus cough country COVID-19 Docking studies docking study drug Efficiency effort FDA food human coronavirus in silico analysis insight Interaction molecular docking Potent drugs produced proteinase reported respiratory droplet SARS proteinase inhibition sneeze Spread Support Transmission Treatment US FDA viral infection WHO World Health Organisation worldwide pandemic [DOI] 10.1016/j.matpr.2020.12.649 [Article Type] Research article
Optimization and evaluation of propolis liposomes as a promising therapeutic approach for COVID-19COVID-19에 대한 유망한 치료 접근법으로서 프로폴리스 리포솜의 최적화 및 평가Article Published on 2021-01-052022-09-11 Journal: International journal of pharmaceutics [Category] SARS, 치료제, [키워드] 3CL-protease anti-viral activity Antiviral approach Avigan caffeic acid comparable component COVID-19 determined by develop Docking studies docking study Efficiency encapsulation highest affinity Hydroxychloroquine IC50 inhibitory effect injection Liposome liposomes methodology optimization parameter Particle performed Propolis protease Protein released Remdesivir response Result RT-PCR rutin significantly spike Spike protein targets Therapeutic approach Treatment Viral viral replication [DOI] 10.1016/j.ijpharm.2020.120028 PMC 바로가기 [Article Type] Article
Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-proteaseSARS-CoV-2 메인 프로테아제에 대한 잠재적 리간드로서의 새로운 사이클로헥사논 화합물Article Published on 2020-12-012022-09-11 Journal: Microbial pathogenesis [Category] SARS, 치료제, [키워드] active site anti-viral activity binding energy COVID-19 Curcumin cyclohexanone Cys145 docking Docking studies drug drug candidate Efficacy exhibit His41 Hydroxychloroquine Interaction Ligand Lopinavir MDs molecular dynamics Molecular dynamics simulation MPro novel nucleoside pharmacokinetics protease Protease activity Protease inhibitor protein-ligand Remdesivir residue Safe SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 mpro. Taking Toxicity unique Viral [DOI] 10.1016/j.micpath.2020.104546 PMC 바로가기 [Article Type] Article