Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 HelicaseSARS-CoV-2 헬리카제에 대한 약물 및 천연물의 전산 용도 변경으로 인한 잠재적인 COVID-19 치료법Article Published on 2022-07-122022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] analgesic anticancer Anticoagulant Antihistamine Antihistamines Antiviral agents antivirals antrafenine applied approach aprepitant AutoDock vina binding energy cabotegravir calculate COVID-19 COVID-19 therapy COVID-19 treatments dicoumarol drug Drug repurposing drugs epirubicin Evidence fexofenadine Helicase in silico in vitro in vivo molecular molecular docking molecular dynamics natural non-structural protein nsp13 Potential potential COVID-19 treatments product Protein reported Repurposed drug Repurposed drugs repurposing RSV-604 SARS-CoV-2 Screen tandem the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/ijms23147704 PMC 바로가기 [Article Type] Article
In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2SARS-CoV-2에 대한 드럭뱅크 실험 화합물의 인-실리코 스크리닝 및 분자 역학 시뮬레이션Article Published on 2022-07-082022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] ADME Area Bank can be used Community Compound conditions Coronaviridae family docking drug Drug Bank Dynamics Effectiveness experimental drug Experimental drugs followed by group In-vitro Infection infection rate inhibitor molecular molecular docking molecular dynamics Molecular dynamics simulation Mutation performed Precision reason reduce replication-transcription complex replication-transcription complex. Research RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 screened Screening Severe acute respiratory syndrome Simulation small molecule Small molecules stability surface surface area the Coronaviridae the patient the SARS-CoV-2 the vaccine the WHO thiophosphate thymidine Vaccine Virtual screening virus [DOI] 10.3390/molecules27144391 PMC 바로가기 [Article Type] Article
Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targetsArticle Published on 2022-07-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] acute respiratory syndrome approved drugs caused contribute Course COVID-19 docking drug Drug repurposing effective effort FDA food MD simulation molecular molecular target multi-target approach PDB performed plague Protein Data Bank Remdesivir researcher SARS-CoV-2 suggested the SARS-CoV-2 Vaccine Virtual screening [DOI] 10.1080/07391102.2020.1869096 PMC 바로가기 [Article Type] Article
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2SARS-CoV-2 스파이크 단백질과 인간 안지오텐신 전환 효소 2 간의 결합 억제제를 식별하기 위한 가상 및 생화학적 스크리닝Article Published on 2022-07-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] COVID19(2023년), SARS, 치료제, [키워드] ACE2 acute respiratory syndrome acute respiratory syndrome coronavirus addressed Analysis angiotensin antiviral activity Antiviral agents antiviral medicine assays binding biochemical caused Chemotherapy coronavirus COVID-19 COVID-19 pandemic Critical drug candidate effective glycosylated host cell human ACE2 human Angiotensin-converting enzyme Human angiotensin-converting enzyme 2 identify in vitro inhibitor Interaction interaction pattern interaction patterns low molecular weight moderate physicochemical property Protein S-protein SARS-CoV-2 SARS-CoV-2 spike protein severe acute respiratory syndrome Coronavirus spike Spike protein therapeutic target Treatment treatment of COVID-19 viral pathogen Virtual screening [DOI] 10.1016/j.jmgm.2022.108206 PMC 바로가기 [Article Type] Article
Development and Evaluation of Peptidomimetic Compounds against SARS-CoV-2 Spike Protein: An in silico and in vitro StudyArticle Published on 2022-07-012023-07-07 Journal: Molecular informatics [Category] COVID19(2023년), [키워드] COVID-19 peptidomimetics SARS-CoV-2 spike Virtual screening [DOI] 10.1002/minf.202100231 PMC 바로가기
Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portal3d-qsar.com 포털을 통해 SARS-CoV-2 주요 프로테아제 억제제에 대한 예측 모델을 개발하기 위한 리간드 기반 및 구조 기반 연구Article Published on 2022-07-012022-09-11 Journal: Journal of computer-aided molecular design [Category] COVID19(2023년), SARS, 치료제, [키워드] 3-D QSAR Analysis applicability approach binding binding energy build calculation Candidates cleavage site co-crystallized Combination COMBINE Compound conservation coronavirus COVID-19 infected patients develop domain drug design Emergency use authorization enzyme EUA feature Final functional protein implicated in viral inhibitor inhibitors joint Ligand ligand-based drug design M pro maturation Metrics Mild-to-moderate Model molecular Nirmatrelvir outcome performed portal Predictive Predictive model promote protease Quantitative reached Replication reported resources robust robustness safety profile SARS-CoV-2 SARS-CoV-2 main protease statistical Structure-activity relationships Structure-based drug design tolerable training set Transcription Treatment U.S. FDA viral replication Virtual screening [DOI] 10.1007/s10822-022-00460-7 PMC 바로가기 [Article Type] Article
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study분자 도킹 및 시뮬레이션 기반 연구를 통한 COVID-19에 대한 새로운 항바이러스 약물로서의 식물 화합물 식별Article Published on 2022-07-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] 변종, 치료제, [키워드] ADMET analysis Analysis antiviral activity antiviral drug antiviral drugs binding affinity complex conformational contagious COVID-19 docking docking score flexibility free energy free energy landscape identification in silico molecular docking molecular dynamic simulation molecular interaction pandemic Phytocompounds. promoted protease reflected screened selected Spike protein stability target protein target proteins variant Variation Viral protein Viral proteins Virtual screening virus was performed was used [DOI] 10.1016/j.jmgm.2022.108192 PMC 바로가기 [Article Type] Article
Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19COVID-19에 대한 작용 기전으로서 SARS-CoV-2 N 단백질의 비천연 단백질-단백질 상호작용의 소분자 안정화Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료법, [키워드] absence addition Affect analyzed applicability catechin caused Compound coronavirus COVID-19 docking drug design Drug discovery effective exploration identify inhibit mechanism mechanism of action MERS MERS-CoV molecular molecular dynamics NTD nucleocapsid protein outbreak protein-protein interaction protocol reported Research residue responsible SARS-CoV-2 SARS-CoV-2 N protein small molecule the disease Treatment viral replication Virtual screening [DOI] 10.1080/07391102.2020.1860828 PMC 바로가기 [Article Type] Article
Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening가상 스크리닝을 통한 SARS-CoV-2 주요 프로테아제에 대한 용도 변경 치료제 식별Article Published on 2022-06-302022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3CLpro addition applied binding binding energy carried cause Combination common drug coronavirus disease Coronavirus disease 2019 criteria Critical crystal structure drug effective effective drug effective drugs Efficiency enzyme FDA-approved drug FDA-approved drugs feature FIVE global pandemic HBD IC50 identification in viral inhibit inhibit SARS-CoV-2 inhibitor inhibitors Lapatinib molecular molecular docking molecular dynamics molecular dynamics simulations pandemic performed protease provide residue SAR-CoV-2 SARS-CoV-2 SARS-CoV-2 main protease selected these compounds viral replication Virtual screening [DOI] 10.1371/journal.pone.0269563 PMC 바로가기 [Article Type] Article
In Silico Screening of Novel TMPRSS2 Inhibitors for Treatment of COVID-19COVID-19 치료를 위한 새로운 TMPRSS2 억제제의 in Silico 스크리닝Article Published on 2022-06-302022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] active site Amino acid amino acid residues Antiviral compounds binding binding ability binding free energy calculated can be used caused Cell complex Compound COVID-19 COVID-19 drugs crystal structure database drugs effective equilibrium Ergotamine FDA flexibility free energy hydrogen hydrogen bonds implication in silico in vitro experiments inhibit lumacaftor molecular molecular dynamics Molecular dynamics simulation novel pandemic protease protein-ligand reached researcher residue residues SARS-CoV-2 SARS-COV-2 infection screened Screening Serine serine 2 silico studies Spread stability subsequent TMPRSS2 TMPRSS2 inhibitor TMPRSS2 inhibitors transmembrane transmembrane protease serine 2 transmembrane protease serine 2 (TMPRSS2) Treatment treatment of COVID-19 Virtual screening virus [DOI] 10.3390/molecules27134210 PMC 바로가기 [Article Type] Article