RMSD – Page 5 – Communicable Diseases Research

Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2

SARS-CoV-2의 ACE2 숙주 수용체에 대한 글리시리진 기반 억제제의 분자 스크리닝

Article

Published on 2021-06-242022-09-11
Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제,

A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

SARS-CoV-2의 주요 프로테아제에 대한 효과적인 항바이러스 파이토케미컬을 식별하기 위한 분자 모델링 접근법

Article

Published on 2021-06-012022-09-11
Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료기술, 치료제,

[키워드] Analysis Antiviral antiviral drugs Antiviral phytochemicals approach AutoDock AutoDock vina baicalin binding affinities binding energy can be used candidate COVID-19 Cys145 determine develop deviation docking effective FIVE fluctuation glabridin glucoside gold gyration His41 Hypericin identify inhibitor inhibitors Interaction interactions ligands Linear regression MD simulation MLR molecular molecular docking molecular dynamics Multiple Multiple linear regression Pattern recognition PCA performed predict Principal component principal component analysis protease Quantitative R 2 radius radius of gyration residues reveal RMSD RMSF root Root-mean-square deviation SARS-CoV-2 selected similarity solvent statistical analysis supported surface area target the binding affinity training set
[DOI] 10.1080/07391102.2020.1761883 PMC 바로가기 [Article Type] Article

Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug: Evaluation from Molecular Docking and Molecular Dynamics Simulations

TMPRSS2 프로테아제와 Leupeptin의 강력한 결합은 SARS-CoV-2 용도 변경 약물에 대해 Camostat 및 Nafamostat의 대안이 될 수 있습니다: 분자 도킹 및 분자 역학 시뮬레이션에서 평가

Article

Published on 2021-06-012022-08-31
Journal: Applied biochemistry and biotechnology [Category] MERS, SARS, 신약개발, 치료제,

[키워드] Acute respiratory infection Amino acid amino acids bind binding binding affinity camostat Camostat mesylate caused clinical trial Complete complete cure coronavirus coronavirus SARS-CoV-2 COVID-19 COVID-19 disease docking study drug drug target drugs Dynamics evaluate form Host human cell humans Infection information inhibit inhibiting Interaction key amino acid key amino acids less leupeptin life MD simulation MD simulations molecular molecular docking molecular dynamics nafamostat outbreak performed protease reported Repurposed drug Repurposed drugs respiratory respiratory infection reveal RMSD RMSF SARS-CoV-2 SARS-CoV-2 virus SARS-CoV-2 virus infection Serine serine 2 Simulation stability Strong tested the SARS-CoV-2 virus TMPRSS2 TMPRSS2 protein transmembrane transmembrane protease serine 2 virus entry virus infection Wuhan Wuhan, China
[DOI] 10.1007/s12010-020-03475-8 PMC 바로가기 [Article Type] Article

Repurposing potential of posaconazole and grazoprevir as inhibitors of SARS-CoV-2 helicase

Article

Published on 2021-05-132022-10-29
Journal: Scientific Reports [Category] COVID-19, SARS,

Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation

Computational Biology

Published on 2021-04-132022-10-28
Journal: PeerJ [Category] COVID-19,

[키워드] 3CL-Pro adopted analyzed antiviral drug approach AutoDock binding caused chemotypes Compound compounds computation conformational coronavirus coronavirus diseases COVID-19 COVID-19 pandemic crystal structures crystallographic structure demonstrated develop deviation Diversity docking drug candidate effective FDA-approved drug fluctuation Frame global effort globe Gromacs High-resolution identification in silico indicated inhibitor insight interval library Ligand ligands main protease molecular docking Molecular dynamics simulation molecular target MPro oral bioavailability other molecules over parameters performed pharmacokinetic Physicochemical properties predicted profiles protease protein-ligand protein-ligand interaction protein-ligand interactions Result RMSD RMSF Safe SARS-CoV-2 selected small molecule target protein the SARS-CoV-2 the SARS-CoV-2 virus Toxicity trajectory treat Vina viral disease Virtual screening while X-ray crystallographic structure
[DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology

Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study

COVID-19 관리를 위한 Avicennia officinalis에서 추출한 파이토케미컬의 효능: In Silico 및 생화학 연구의 결합

Article

Published on 2021-04-122022-09-12
Journal: Molecules [Category] MERS, SARS, 진단,

[키워드] Avicennia officinalis activity acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Analysis antioxidant Avicennia binding binding free energy Combined complexes compounds coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Cys145 cytotoxicity developmental disease docked Effect effective evaluated examined fluctuation free energy GC-MS GLN189 Glu166 gyration healthcare hydrogen Hydrogen bond identify in vitro in vivo inhibitory effect Inhibitory effects main protease management methyl linoleate molecular dynamics Molecular dynamics simulation non-bonded interaction non-bonded interactions pandemic pathogenic pharmacological efficacy phytochemical progressed progression protease radius radius of gyration residue responsible rigidity RMSD RMSF root SARS-CoV-2 SARS-CoV-2 main protease screened surface area the SARS-CoV-2 Treatment Vaccine virus
[DOI] 10.3390/molecules26082210 PMC 바로가기 [Article Type] Article

Cytotoxic T-lymphocyte elicited vaccine against SARS-CoV-2 employing immunoinformatics framework

Article

Published on 2021-04-072022-10-04
Journal: Scientific Reports [Category] MERS, SARS, 신약개발,

[키워드] acute respiratory syndrome Analysis assays binding binding interaction Biophysics caused Computational biology and bioinformatics coronavirus COVID-19 Critical CTL CTL epitope development effective elicit elicited epitope explicit fluctuation global pandemic Healthcare system Host immune regulators immune response immunization immunodominant immunoinformatics immunological parameter in silico in vitro in vivo information linker magnitude membrane memory cell MHC Molecular docking study Molecular dynamics simulation novel coronavirus disease predicted Protein receptors reduced Region residue RMSD robust SARS-CoV-2 SARS-CoV2 spike glycoprotein Strains T-cell TLR2 Vaccine vaccine candidate Variation
[DOI] 10.1038/s41598-021-86986-6 PMC 바로가기 [Article Type] Article

Effects of SARS-CoV-2 mutations on protein structures and intraviral protein-protein interactions

SARS-CoV-2 돌연변이가 단백질 구조 및 바이러스 내 단백질-단백질 상호작용에 미치는 영향

Article

Published on 2021-04-012022-09-11
Journal: Journal of medical virology [Category] SARS, 변종, 치료법,

[키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition Affect affected analyzed binding affinity caused changes in Characteristics complexes coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Diagnosis docking Effect Frame globe Impact in some incidence incidence rate incidence rates Interaction interface investigated involved mutant Mutation nonsynonymous mutation Novel coronavirus nucleocapsid occurred Occurrence ORF3a ORF8 pandemic physiological Protein protein interactions protein sequence protein structure protein-protein interaction Q57H RMSD SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 mutation SARS-CoV-2 mutations SARS-CoV-2 transmission severe acute respiratory syndrome Coronavirus Spread Structure structures the binding affinity the SARS-CoV-2 genome Treatment variance Viral protein virus genome
[DOI] 10.1002/jmv.26597 PMC 바로가기 [Article Type] Article

Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development

Article

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

Receptor-Based Pharmacophore Modeling in the Search for Natural Products for COVID-19 M pro

COVID-19에 대한 천연물 검색에서 수용체 기반 약전단 모델링 M pro

Article

Published on 2021-03-112022-09-10
Journal: Molecules [Category] 치료제,