Pharmacoinformatics approach based identification of potential Nsp15 endoribonuclease modulators for SARS-CoV-2 inhibitionSARS-CoV-2 억제를 위한 잠재적인 Nsp15 엔도리보뉴클레아제 조절제의 식별을 기반으로 한 약리정보학 접근법Article Published on 2021-03-302022-09-11 Journal: Archives of biochemistry and biophysics [Category] SARS, 신약개발, 진단, 치료제, [키워드] acute respiratory syndrome coronavirus Antiviral approach binding free energy causative agent collected Compound coronavirus coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 database docking score drug-likeness explained favor Final FIVE free energy high affinity information Interaction less Ligand MD simulation molecular molecular docking molecular dynamics non-structural protein Nsp15 Nsp15 endoribonuclease outbreak parameter pharmacokinetic Protein respiratory SARS-CoV-2 selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 stability strong interaction Trajectories Virtual screening was performed was used [DOI] 10.1016/j.abb.2021.108771 PMC 바로가기 [Article Type] Article
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitorsSARS-CoV-2 세포 진입 억제제로서의 Morus Alba의 막횡단 프로테아제 세린-2 억제제의 약리정보학 기반 식별Original Article Published on 2021-03-302022-09-12 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 진단, [키워드] Morus alba Linn. Abstract acute respiratory syndrome coronavirus aerodigestive tract ambroxol Amino acid amino acids analyses approach AutoDock vina binding affinity binding free energy calculated camostat complex component drug-likeness Entry inhibitor epithelial cell epithelial cells expressed FIVE free energy Glide help host cell hydrogen Hydrogen bond hydrophobic hydrophobic interaction hydrophobic interactions in-silico Infection inhibitor Interaction ligands MD simulation molecular molecular docking molecular dynamics molecule molecules Morus Alba Novel coronavirus parameter pharmacokinetic protease Protein respiratory SARS-CoV-2 SARS-CoV-2 cell SARS-COV-2 infection screened Serine severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 specific tissue specific tissues stability suggested supplementary material the SARS-CoV-2 TMPRSS2 trajectory transmembrane Virtual screening were assessed [DOI] 10.1007/s11030-021-10209-3 PMC 바로가기 [Article Type] Original Article
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug DevelopmentArticle Published on 2021-03-212022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Aloe acute respiratory syndrome addition Aloe antiviral activity binding free energy biological activities Complication Compound coronavirus COVID-19 development deviation disease docking drug Drug discovery drug-likeness effective fluctuation genus help highest identification identify in silico Approach indicated inhibitor investigated main protease MD simulation molecular docking Molecular dynamics simulation Mortality pharmacokinetic Potential protease Protein Result retrieved RMSD RMSF root SARS-CoV-2 specific treatment spike spike glycoprotein Spike protein stability suggested the disease these compound Till virus [DOI] 10.3390/molecules26061767 PMC 바로가기 [Article Type] Article
Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase EnzymeArticle Published on 2021-03-072022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Analysis approach ATP AutoDock average binding affinity binding energy binding free energy binding site complexes Compound COVID-19 COVID-19 pandemic criteria Critical database demonstrated disease docking domain drug drug-likeness enzyme Helicase metabolism molecular dynamic simulation MPD3 Multiple Nilotinib non-toxic physicochemical phytochemicals plant predict Protein PubChem RecA regulate repeated RNA SARS-CoV-2 SARS-CoV-2 helicase Scientific community screened Screening screening process Simulation study Site Spread STABLE the SARS-CoV-2 therapeutic strategy triangular Virtual screening was performed ZINC database [DOI] 10.3390/molecules26051446 PMC 바로가기 [Article Type] Article
Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like ProteaseSARS 코로나바이러스 2 파파인 유사 프로테아제에 대한 새로운 억제 스캐폴드를 추구하기 위해 인실리코 파이프라인 기반 유사체 구축Article Published on 2021-02-202022-09-10 Journal: Molecules [Category] MERS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus analogue analogues approved AutoDock AutoDock tools binding affinities binding affinity caused comparable Compound conducted Consequences coronavirus COVID-19 crystal structure cysteine cysteine proteases docked docking drug Drug discovery drug-likeness electrostatic Enamine Establishing fatality feature identify in silico in vitro inhibit inhibitor inhibitors Interaction knowledge lack Ligand M pro molecular docking novel outbreak pandemic Papain Papain-like protease performed PLpro predicted profiles protease protein-ligand interaction Region Replication respiratory SAR SARS coronavirus 2 SARS coronaviruses SARS-CoV-1 SARS-CoV-2 scaffold hopping severe acute respiratory syndrome Coronavirus similarity targets Viral viral replication Virtual screening [DOI] 10.3390/molecules26041134 PMC 바로가기 [Article Type] Article
Structure-Based Identification of Natural Products as SARS-CoV-2 M pro Antagonist from Echinacea angustifolia Using Computational ApproachesArticle Published on 2021-02-152022-10-28 Journal: Viruses [Category] COVID-19, [키워드] Echinacea-angustifolia antagonist antiviral drug approaches binding energy carried catalytic caused co-crystallized conformational conformations Coulomb COVID-19 de novo death docked docking drug-likeness Echinacea Echinacoside effective elevated exhibited higher affinity identification inhibitory Interaction intermolecular contact Inulin lack Ligand M pro microbial molecular Molecular dynamics simulation natural natural products novel SARS-CoV-2 virus pandemic Prevent Probability product protease Quercetagetin Quercetagetin 7-glucoside replication of SARS-CoV-2 respiratory infections SARS-CoV-2 selected stability structure-based screening the SARS-CoV-2 therapeutic agents van der Waal [DOI] 10.3390/v13020305 PMC 바로가기 [Article Type] Article
Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2Article Published on 2020-12-102022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] acid Amino acid Analysis analyzed antiviral activity approach benzoic acid derivatives binding affinity binding site candidate Candidates Coronavirus infection correlation deep derivative docking drug-likeness evaluate functional gallate gallic acid identify in silico Approach Interaction investigated molecular molecular docking Molecular docking study outcome PCA predict principal component analysis provided reactivity reactivity parameters reported residue SARS-CoV-2 SARS-CoV-2 main protease statistical were used [DOI] 10.3390/molecules25245828 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
In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesisIn silico 연구는 SARS-CoV-2 발병기전을 감소시키는 구조적으로 다양한 식물 2차 대사산물의 역할을 입증했습니다.Article Published on 2020-11-252022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] active site anthocyanidins anti-SARS-CoV-2 binding Bioavailability Computational biology and bioinformatics COVID-19 Data analysis Drug discovery drug-likeness enzyme Enzymes evidenced flavonoids flavonol glycoside host cell in vitro in vivo Interaction Ligand lower binding energy molecular docking natural Occurrence plant plants platform present protease Protein provide PSM Receptor binding domain recorded reducing Replication researcher Result RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 pathogenesis Secondary Metabolite secondary metabolites selected Serine silico study small molecule Small molecules target proteins transformation transmembrane serine protease unique Viral viral pathogenesis Viral RNA viral RNA-dependent RNA polymerase viral spike viral spike protein [DOI] 10.1038/s41598-020-77602-0 PMC 바로가기 [Article Type] Article
Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysisSARS-CoV-2에 대한 항 HIV1 화합물의 가상 스크리닝: 기계 학습 모델링, 화학 정보학 및 분자 역학 시뮬레이션 기반 분석Article Published on 2020-11-232022-08-31 Journal: Scientific Reports [Category] SARS, 신약개발, 치료제, [키워드] 3CLpro Analysis analyzed avian coronavirus caused chymotrypsin Cluster Compound compounds coronavirus COVID-19 cysteine cysteine protease deep learning drug drug-likeness enzyme Final followed by functional functional group functional groups group High-throughput screening hour Infectious Bronchitis Virus inhibitor Interaction molecular docking molecular dynamics Molecular dynamics simulation molecular target pandemic PDB structure pharmacological Predictive SARS-CoV-2 screened sequence Sequence alignment the SARS-CoV-2 treated Virtual screening was done [DOI] 10.1038/s41598-020-77524-x PMC 바로가기 [Article Type] Article