Repurposing of existing FDA approved drugs for Neprilysin inhibition: An in-silico studyResearch article Published on 2021-01-012022-10-05 Journal: Journal of Molecular Structure [Category] 신약개발, [키워드] approach binding binding energy biological system carried complexes database Degradation diabete docking docking score drug Drug repurposing evaluate FDA approved drug finding functional Heart diseases identify in-silico inhibitor inhibitors Interaction kidney Ligand malignancies molecular molecular docking molecular dynamics neprilysin Neutral obesity pathological conditions pathology peptide performed physiological Precision reported repurposing screened similarity tested therapeutic effect therapeutic target Virtual screening was used [DOI] 10.1016/j.molstruc.2020.129073 [Article Type] Research article
The SARS-Cov-2 Proliferation Blocked by a Novel and Potent Main Protease Inhibitor via Computer-aided Drug DesignOriginal Article Published on 2021-01-012022-10-30 Journal: Iranian Journal of Pharmaceutical Research : IJPR [Category] COVID-19, [키워드] ADME ADMET Analysis approval Area binding affinity binding energy complex Compound computation coronavirus disease COVID-19 DCCM drug drug design effort In-vitro inhibit Ligand MD simulation MM-PBSA molecular docking Molecular dynamic novel outcome pandemic PCA positive control potent Prevalence protease protease inhibitors residue selected stability surface treat Virtual screening was used were used [DOI] 10.22037/ijpr.2021.114846.15061 PMC 바로가기 [Article Type] Original Article
Evolutionary and structural analysis elucidates mutations on SARS-CoV2 spike protein with altered human ACE2 binding affinity인간 ACE2 결합 친화도가 변경된 SARS-CoV2 스파이크 단백질의 돌연변이를 설명하는 진화적 및 구조적 분석Article Published on 2021-01-012022-09-11 Journal: Biochemical and Biophysical Research Communication [Category] SARS, 변종, [키워드] ACE2 ACE2 binding affinity Alter Analysis analyzed binding binding affinity binding energy binding free energy docking Efficacy ENhance evaluate facilitate FIVE free energy Free energy calculations G476S glycoprotein host cell human ACE2 hydrogen Hydrogen bond identify Mutation pandemic Population Population variants Positive selection Proteomic analysis RBD RBD variant RBD variants RBD-ACE2 Receptor-binding domain Recognition reduced residue reveal SARS-CoV2 SARS-CoV2 genome Selection Selection bias spike spike glycoprotein Spike protein spike variant Structural analysis the RBD the receptor-binding domain V367F V483A variant variations while Wuhan [DOI] 10.1016/j.bbrc.2020.11.075 PMC 바로가기 [Article Type] Article
Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugsResearch article Published on 2021-01-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] Analysis anti-viral drug Antiviral antiviral drug binding binding energy binding pocket comparable conformational COVID-19 exhibited indicated infected individuals inhibit inhibitor inhibitors of SARS-CoV-2 Interaction involved long term main protease MD simulation MM-PBSA MPro performed polypeptide progression protease required residue Result saquinavir SARS-CoV-2 SARS-CoV-2 main protease screened seated selected target the SARS-CoV-2 Transcription viral genome replication [DOI] 10.1016/j.compbiomed.2020.104117 [Article Type] Research article
Drug repurposing for identification of potential inhibitors against SARS-CoV-2 spike receptor-binding domain: An in silico approachSARS-CoV-2 스파이크 수용체 결합 도메인에 대한 잠재적 억제제 식별을 위한 약물 용도 변경: 실리코 접근법Article Published on 2021-01-012022-09-24 Journal: The Indian journal of medical research [Category] 신약개발, [키워드] analysed Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 antiviral activity antiviral drug antiviral drugs approach AutoDock binding energy carried caused chalcone clinical investigation computational tool coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 therapeutics crystal structure daclatasvir docking dolutegravir domain drug Drug repurposing drug-target interaction drugs effective enzaplatovir enzyme Favipiravir Grazoprevir highest binding affinity in silico in silico Approach Infection information inhibitor Laboratory molecular molecular docking molecular docking analysis molecular dynamics predicted presatovir present Protein RBD RBD of SARS-CoV-2 reactivity Receptor-binding domain Remdesivir reported S protein SARS-CoV-2 SARS-CoV-2 S protein SARS-CoV-2 spike Simeprevir simeprevir. therapeutic efficacy tideglusib was performed [DOI] 10.4103/ijmr.IJMR_1132_20 PMC 바로가기 [Article Type] Article
Molecular Docking Studies on the Anti-viral Effects of Compounds From Kabasura Kudineer on SARS-CoV-2 3CL proMolecular Biosciences Published on 2020-12-232022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 3CL pro 6LU7 acting anti-viral effects antiviral drugs antiviral therapy applied approach approved binding energy bioinformatics Compound cough COVID-19 Critical develop Drug discovery drugs Effect effective Fever Gamma Geraniol global pandemic identify iGemdock inhibit inhibitors of SARS-CoV-2 Kabasura kudineer molecular docking plant protease SARS-CoV-2 selected Shortness of breath sore throat Symptoms tested the disease these compound World Health Organization [DOI] 10.3389/fmolb.2020.613401 PMC 바로가기 [Article Type] Molecular Biosciences
A Potential Peptide From Soy Cheese Produced Using Lactobacillus delbrueckii WS4 for Effective Inhibition of SARS-CoV-2 Main Protease and S1 GlycoproteinMolecular Biosciences Published on 2020-12-112022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] Lactobacillus delbrueckii WS4 3CL 3CL pro addition Amino acid amino acid residue antiviral activity binding affinity binding energy carried caused characterized Cheese COVID-19 pandemic Critical demonstrated domain glycoprotein HCoV-HKU1 host cell in vitro in vivo inhibited inhibition inhibitor lactobacillus main protease MERS-CoV Molecular docking study peptide peptides Potential Pro produced Prophylactic protease Protein ranged RBD related viruses residue responsible S1 glycoprotein S1 RBD SARS-CoV SARS-CoV-2 SARS-CoV-2 drug screened selected soy cheese Viral proteins virus β-Coronaviruses [DOI] 10.3389/fmolb.2020.601753 PMC 바로가기 [Article Type] Molecular Biosciences
Identifying the Zoonotic Origin of SARS-CoV-2 by Modeling the Binding Affinity between the Spike Receptor-Binding Domain and Host ACE2스파이크 수용체 결합 도메인과 호스트 ACE2 간의 결합 친화도를 모델링하여 SARS-CoV-2의 인수공통 기원 확인Article Published on 2020-12-042022-09-11 Journal: Journal of Proteome Research [Category] SARS, 변종, 조류인플루엔자, 치료기술, [키워드] ACE2 ACE2 protein ACE2 proteins ACE2 variant affinity amphibians Analysis approach binding binding affinity binding energy birds calculated candidate Candidates complex structure coronavirus correlated Critical Cutoff data sets determined by disease control domain Effectiveness EvoEF2 energy unit examined feasible fish highest Host host cells human infectious disease identify identifying Infection Infectious disease intermediate host intermediate hosts investigated Laboratory mammals modeling origin primates RBD reptiles Research risk of infection rodents SARS-CoV-2 spike receptor-binding domain susceptibility the binding affinity the Spike virus wild animals zoonotic origin [DOI] 10.1021/acs.jproteome.0c00717 PMC 바로가기 [Article Type] Article
Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approachSARS-CoV-2의 주요 프로테아제 및 RNA 의존성 RNA 중합효소에 대한 랄테그라비르, 인디나비르, 티프라나비르, 돌루테그라비르 및 에트라비린: 분자 도킹 및 약물 용도 변경 접근법Article Published on 2020-12-012022-09-11 Journal: Journal of infection and public health [Category] SARS, 신약개발, 치료제, [키워드] 3D structure 3D Structures antiviral drug antiviral drugs approach approved AutoDock binding energy Bioavailability cause COVID-19 COVID-19 treatment daclatasvir docked docking dolutegravir drug Drug repurposing drug-likeness Elbasvir Etravirine evaluated exhibited FDA glecaprevir Grazoprevir Health help highest Indinavir Interaction lead ledipasvir main protease molecular docking morbidity morbidity and mortality MPro pibrentasvir protease Protein target protein targets PubChem raltegravir RdRP retrieved RNA RNA-dependent RNA polymerase SARS-CoV-2 screened server small molecule target protein tipranavir Treatment treatment of COVID-19 velpatasvir Viral protein Viral proteins Virtual screening was performed [DOI] 10.1016/j.jiph.2020.10.015 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