Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigationsResearch article Published on 2022-03-012022-10-05 Journal: Biochemistry and Biophysics Reports [Category] 신약개발, [키워드] Analysis approved approved drug benefit binding free energy ChEMBL collected COVID-19 developmental docked docking docking score drug Drug repurposing Ebola illness less main protease management medication MERS-CoV molecular molecular docking molecular dynamics MPro novel corona virus PDB Precision protease receptor Repurposed drugs Research risk SARS-CoV-2 therapeutic strategy therapeutic targets viral disease Virtual screening virus [DOI] 10.1016/j.bbrep.2022.101225 [Article Type] Research article
Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screeningArticle Published on 2022-03-012023-07-08 Journal: Future Medicinal Chemistry [Category] COVID19(2023년), [키워드] covalent docking Deep reinforcement learning drug design Molecular dynamics simulation MPro PLPro [DOI] 10.4155/fmc-2021-0269 PMC 바로가기
A new inactive conformation of SARS-CoV-2 main proteaseArticle Published on 2022-03-012023-07-08 Journal: Acta crystallographica. Section D [Category] COVID19(2023년), [키워드] COVID-19 crystal structure inactive conformation main protease MPro SARS-CoV-2 [DOI] 10.1107/S2059798322000948 PMC 바로가기
Agathis robusta Bark Essential Oil Effectiveness against COVID-19: Chemical Composition, In Silico and In Vitro ApproachesArticle Published on 2022-02-282022-10-28 Journal: Plants [Category] COVID-19, [키워드] Analysis Antiviral antiviral activity approved binding affinity Chemical component components Compound contribute coronavirus 2 COVID-19 Cytopathic effect demonstrated docking drug effective Environment Enzymes Essential essential oil Gas Chromatography-Mass Spectrometry GC-MS Health inhibition assay investigated MPro MTT Oil protease RBD RdRP respiratory RNA-dependent RNA polymerase SARS-CoV2 selected spike receptor-binding domain suggested targets the RBD Treatment Vaccines [DOI] 10.3390/plants11050663 PMC 바로가기 [Article Type] Article
Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay Research Published on 2022-02-252022-10-05 Journal: Communications Biology [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] Anti-SARS-CoV-2 Activity Antiviral antiviral drug antivirals assessments binding biochemical complex Compound covalent bond Cys145 cytotoxicity daclatasvir docking effective eight HCl identification in silico inhibit inhibiting inhibitor lycorine mechanism MPro Nelfinavir mesylate PLPro polyprotein protease protease active site Protease inhibitor Repurposed drug residue SARS-CoV-2 SARS-CoV-2 protease screening strategy sitagliptin target variant virus X-ray [DOI] 10.1038/s42003-022-03090-9 [Article Type] Research
An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound LibraryChemistry Published on 2022-02-172022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] accelerate Analysis Antiviral applied caused Compound COVID-19 COVID-19 patients Drug discovery enhanced enzyme False positive feasibility hybrid IMPROVE in silico inhibitor inhibitors library main protease molecular docking molecular weight MPro parameter pathogen performed potent predicted protease public health crisis SAR-CoV-2 SARS-CoV-2 SARS-CoV-2 main protease Screening Spread statistical analysis the SARS-CoV-2 treat treating COVID-19 viral infections Virtual screening virus [DOI] 10.3389/fchem.2022.816576 PMC 바로가기 [Article Type] Chemistry
Differing pan-coronavirus antiviral potency of boceprevir and GC376 in vitro despite discordant molecular docking predictions불일치 분자 도킹 예측에도 불구하고 Boceprevir 및 GC376의 상이한 범-코로나 바이러스 항 바이러스 효능Brief Report Published on 2022-02-162022-09-10 Journal: Archives of Virology [Category] COVID19(2023년), Fulltext, SARS, 치료제, [키워드] 229E anti-SARS-CoV-2 Antiviral antiviral agent antiviral medication antiviral potency antiviral therapies boceprevir Cell culture comparable coronavirus Coronavirus infections CoV CoVs effective enzyme in silico in vitro inhibiting inhibitor investigated molecular docking molecular docking analysis MPro NL63 OC43 potency protease SARS-CoV-2 similarity suggested supplementary material Support Viral [DOI] 10.1007/s00705-022-05369-y PMC 바로가기 [Article Type] Brief Report
The oral protease inhibitor (PF-07321332) protects Syrian hamsters against infection with SARS-CoV-2 variants of concern경구 프로테아제 억제제(PF-07321332)는 우려되는 SARS-CoV-2 변종 감염으로부터 시리아 햄스터를 보호합니다Article Published on 2022-02-152022-09-10 Journal: Nature Communications [Category] COVID19(2023년), MERS, SARS, 변종, 진단, 치료제, [키워드] 3CLpro Air-liquid interface Alpha Alpha variant animals Anti-viral Antiviral Antiviral agents B.1.351 B.1.617.2 Beta clinical development clinical trials dosed epithelial cell epithelial cells Evidence evidence of golden hamster golden hamsters hamster in vitro activity Infection infection with SARS-CoV-2 inhibitor intranasal MPro PF-07321332 Pfizer prevented primary human airway Primary human airway epithelial cells protease Protease inhibitor PROTECT reduced Replication SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants selective Syrian Golden hamsters target Transmission Treatment variant variants of concern Viral viral replication [DOI] 10.1038/s41467-022-28354-0 PMC 바로가기 [Article Type] Article
Identification of Hypericin as a Candidate Repurposed Therapeutic Agent for COVID-19 and Its Potential Anti-SARS-CoV-2 ActivityMicrobiology Published on 2022-02-102022-10-31 Journal: Frontiers in Microbiology [Category] COVID-19, [키워드] activity acute respiratory syndrome agent Analysis anti-SARS-CoV-2 Antiviral Area bind candidate composed Compound confirmed case coronavirus country COVID-19 COVID-19 pandemic cultured cells cytotoxicity dose drug Drug repurposing enzyme evaluated Health high affinity Hypericin Hypericum identification in vitro model increase in infected cells inhibited maturation MM/PBSA MPro pathogenic Potential public health RdRP Region regulatory agency Replication rising RNA RNA polymerase SARS-CoV-2 Spread stages Still surface targets Treatment vaccination variant VERO-E6 Viral protein viral replication Virtual screening virus virus replication [DOI] 10.3389/fmicb.2022.828984 PMC 바로가기 [Article Type] Microbiology
Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors새로운 SARS-CoV-2 3CL pro 공유 억제제의 설계, 합성 및 시험관 내 평가Article Published on 2022-02-052022-09-11 Journal: European journal of medicinal chemistry [Category] 신약개발, 치료제, [키워드] 3CL pro 3CLpro antiviral drug antiviral drugs coronavirus Coronavirus infection Coronavirus infections covalent inhibitors. COVID-19 pandemic cysteine demonstrated disease effort enzymatic activity in viral in vitro inhibitor inhibitors inhibitors of SARS-CoV-2 MERS MPro Outbreaks platform protease Replication reported SARS-CoV SARS-CoV-2 SARS-CoV2 starting point synthesis viral replication viruses was used were used [DOI] 10.1016/j.ejmech.2021.114046 PMC 바로가기 [Article Type] Article