Knowing and combating the enemy: a brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates적을 알고 싸우기: SARS-CoV-2에 대한 간략한 검토 및 약물 후보 발견에 적용된 컴퓨터 접근 방식Review Published on 2021-03-262022-08-31 Journal: Bioscience Reports [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome antiviral inhibitor antiviral inhibitors applied approaches artificial intelligence China combating computational approach Computational approaches computer-aided drug design coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical death drug candidate Drug discovery and design effort Health infections knowledge machine learning mitigate overcome pandemic Research respiratory SARS-CoV-2 therapeutic options Treatment urge urgency virus [DOI] 10.1042/BSR20202616 PMC 바로가기 [Article Type] Review
Essential interpretations of bioinformatics in COVID-19 pandemicReview article Published on 2021-02-012022-10-05 Journal: Meta Gene [Category] 신약개발, 유전자 메커니즘, [키워드] analyzed applied bioinformatics candidate computer-aided drug design COVID-19 COVID-19 pandemic COVID-19 research drug candidate drug design Essential Genetic Genetic variations Genome wide association study Genome-wide association studies global pandemic implementation in silico in viral information Interpretation methodology next generation sequencing Next-generation sequencing pathogen produced public health Research SARS-CoV-2 SARS-CoV-2 viral Scientific community sequenced sequencing errors the SARS-CoV-2 genome unique Vaccine development [DOI] 10.1016/j.mgene.2020.100844 [Article Type] Review article
Discovery of New Hydroxyethylamine Analogs against 3CL pro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure-Activity Relationship StudiesSARS-CoV-2의 3CL pro 단백질 표적에 대한 새로운 하이드록시에틸아민 유사체 발견: 분자 도킹, 분자 역학 시뮬레이션 및 구조-활성 관계 연구Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro Analysis Antiviral antiviral drugs approach approved bind binding pocket caused chymotrypsin Compound computer-aided drug design COVID-19 crystal structure cysteine cysteine protease demonstrated described docking docking score domain domains drug target Dynamics enzyme Health highlight in viral Indinavir initial screening lead linker M pro molecular docking molecular dynamics New Novel coronavirus pandemic parameters performed protease Protein relationship Replication reported SAR SARS-CoV SARS-CoV-2 Simulation stability supported target therapeutic Vaccine Viral viral replication Virtual screening virus [DOI] 10.1021/acs.jcim.0c00326 PMC 바로가기 [Article Type] Article
A Computer-Aided Drug Design Approach to Predict Marine Drug-Like Leads for SARS-CoV-2 Main Protease InhibitionSARS-CoV-2 주요 프로테아제 억제를 위한 해양 약물 유사 리드를 예측하기 위한 컴퓨터 지원 약물 설계 접근 방식Article Published on 2020-12-102022-08-31 Journal: Marine Drugs [Category] MERS, SARS, 신약개발, [키워드] Accuracy actinomycetes approach best carried ChEMBL computer-aided drug design COVID-19 pandemic database derivatives drug Drug discovery enzyme FIVE house inhibition inhibitors leads Ligand limit list M pro machine learning (ML) techniques main protease enzyme (Mpro) marine natural products (MNPs) mitigate MNP molecular docking predicted Predictive protease Quantitative quantitative structure–activity relationship quantitative structure–activity relationship (QSAR) resource retrieved SARS-CoV-2 SARS-CoV-2 main protease screened selected severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) team training sets Virtual screening virtual screening library [DOI] 10.3390/md18120633 PMC 바로가기 [Article Type] Article
Computer-aided drug design against spike glycoprotein of SARS-CoV-2 to aid COVID-19 treatmentResearch article Published on 2020-10-152022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] 3D structure ACE2 aligned angiotensin Anti-viral drugs approach AutoDock bioinformatics Cambridge Cell cell entry Compound computational analysis computer-aided drug design conducted conserved COVID-19 COVID-19 infection criteria database docking drug Drug binding drug design drugs eight FIVE glycoprotein GRP78 host receptor immunology in silico in silico analysis Infectious disease interact interacting residue Interaction involved Lead compounds motif NCBI predicted Prevent RBD RBM RBM region receptor Receptor binding domain residue Result retrieved Safe SARS-CoV-2 screened sequence spike glycoprotein the Spike Toxicity Treatment viral entry Viral protein Virology Virtual screening viruses was performed was used [DOI] 10.1016/j.heliyon.2020.e05278 [Article Type] Research article
In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy CalculationsResearch Article Published on 2020-09-222022-10-29 Journal: mSystems [Category] COVID-19, [키워드] ACE-2 acute respiratory syndrome analyzed angiotensin-converting enzyme 2 antiviral properties attribute binding binding free energy binding site biological systems calculation classical computer-aided drug design coronavirus coronavirus disease COVID-19 direct fusion docking drug Drug discovery Dynamics energy evaluated exhibit Features Free free energy fusion fusion peptide fusion protein Host host cell host cell receptor hydrophobic pocket inferences Interaction mechanism membrane molecular molecular docking molecular dynamics Molecular dynamics simulation molecular mechanics/generalized Born model and solvent accessibility pandemic physiological Protein provide rationale reported repositioning repurposing residue residues S2 domain S2 fusion peptide-containing domain SARS-CoV-2 screened selected selected drug severe acute respiratory syndrome coronavirus 2 shown small molecule Small molecules solvent spike Spike protein statistical the S protein the SARS-CoV-2 Trajectories variables virus were used [DOI] 10.1128/mSystems.00382-20 PMC 바로가기 [Article Type] Research Article
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2Article Published on 2020-07-132022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] 3CL pro acute respiratory syndrome amino acid residues approved drugs bind binding catalytic dyad characterized Compound compounds computer-aided drug design coronavirus COVID-19 demonstrated docking Drug repurposing drugs enzyme functional group Hormones Hydrogen bond identify in silico drug design in vitro include inhibitor inhibitors inhibitors of SARS-CoV-2 inhibitory activity Ligand monocyclic natural products protease protocol Replication reported residue SARS-CoV virus SARS-CoV-2 Screening severity of COVID-19 starting point the SARS-CoV-2 throughput tyrosine kinase inhibitors viral replication inhibition [DOI] 10.3390/molecules25143193 PMC 바로가기 [Article Type] Article
In silico screening of known small molecules to bind ACE2 specific RBD on Spike glycoprotein of SARS-CoV-2 for repurposing against COVID-19Research Article Published on 2020-07-012022-10-31 Journal: F1000Research [Category] COVID-19, MERS, SARS, [키워드] ACE2 anti-viral activity approved clinically computer-aided drug design coronavirus COVID-19 docking study drug drugs effective Efficacy glycoprotein hACE2 receptor host cell Human in silico inhibitory Interaction interfere Intervention MD simulation molecular morbidity and mortality pandemic Pathogen host interaction pathogenic Protein RBD reported repurposing Result safety profile SARS-CoV-2 SARS-CoV-2-S SARS-CoV-2-Spike Glycoprotein screened selected small molecule Small molecules spike spike glycoprotein streptomycin treat treating COVID-19 viral cellular entry [DOI] 10.12688/f1000research.24143.1 PMC 바로가기 [Article Type] Research Article
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors Research Published on 2020-04-092022-10-05 Journal: Nature [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome antiviral activity approved drugs assays clinical trial Clinical use Combination complex Compound computer-aided drug design coronavirus coronavirus disease disease drug drug candidate drug design Drug screening drug target Ebselen effective Efficacy enzyme exhibited half-maximal inhibitory concentration Infectious disease inhibited inhibitor MPro New coronavirus outbreak protease ranged responsible SARS-CoV-2 screening strategy Structure therapeutic agent these compound Transcription Treatment Vaccine Viral pneumonia viral replication [DOI] 10.1038/s41586-020-2223-y [Article Type] Research