An integrated metabolomic and proteomic approach for the identification of covalent inhibitors of the main protease (Mpro) of SARS-COV-2 from crude natural extractsArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 유전자 메커니즘, 치료제, [키워드] Analysis applied approach baicalein binding carried catalytic characteristic Chinese complementary complex Compound Covalent binder Cys145 database drug target electrophilic Final functional HIS163 HIS164 His41 independent inhibitor inhibitors Ion knowledge M pro M(pro) mass mass spectrometry maturation metabolomic metabolomics Michael molecular dynamics MPro nucleophilic peptide platform polyprotein protease protein-ligand Proteins proteomic proteomics residue SARS-CoV-2 SARS-CoV-2. Scutellaria baicalensis tested the SARS-CoV-2 [DOI] 10.1016/j.talanta.2022.123824 PMC 바로가기
Discovery of Camellia sinensis catechins as SARS-CoV-2 3CL protease inhibitors through molecular docking, intra and extra cellular assays분자 도킹, 세포내 및 세포외 분석을 통한 SARS-CoV-2 3CL 프로테아제 억제제로서의 동백나무 카테킨 발견Article Published on 2022-02-012022-09-11 Journal: Phytomedicine : international journal of phytother [Category] COVID19(2023년), SARS, 치료기술, [키워드] (-)-epicatechin (–)-epicatechin 3-O-caffeoate 3CL 3CLpro Amino acid amino acid residue amino acid residues ASN142 AutoDock binding energy Camellia Camellia sinensis catechins cellular chymotrypsin conducted configuration cysteine cysteine protease detection system dissociation Dissociation constant Ebselen ebselen. ECG Epicatechin Extracellular gallate GCG GLN189 Gly143 HIS163 inhibit inhibitors inhibitory activity Modification molecular docking Previous studies previous study Protease inhibitor SARS-CoV-2 selected SPR suggested surface plasmon surface plasmon resonance THR26 was used [DOI] 10.1016/j.phymed.2021.153853 PMC 바로가기 [Article Type] Article
Re-purposing of hepatitis C virus FDA approved direct acting antivirals as potential SARS-CoV-2 protease inhibitorsResearch article Published on 2022-02-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] acting Analysis Antiviral approach approach approved binding binding affinity binding energy binding site caused clinical trial correlation COVID-19 Cys145 Direct Direct Acting Antivirals (DAAs) docked docking drug drug re-purposing enzyme examined exhibiting FDA food Glu166 HCV hepatitis C hepatitis C virus HIS163 His41 homolog IC50 identify in silico inhibitor investigated MPro Mpro protease New coronavirus protease protease inhibitors provide Replication reported Repurposed drugs SARS-CoV-2 SARS-CoV-2 protease second Structure susceptible the SARS-CoV-2 therapeutic THR26 Treatment Vaccine viral infection worldwide pandemic Wuhan, China [DOI] 10.1016/j.molstruc.2021.131920 [Article Type] Research article
Virtual Alanine Scan of the Main Protease Active Site in Severe Acute Respiratory Syndrome Coronavirus 2중증 급성 호흡기 증후군 코로나바이러스 2에서 주요 프로테아제 활성 부위의 가상 알라닌 스캔Article Published on 2021-09-112022-09-10 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Alanine Amino acid amino acid residue catalytic dyad changed complex configuration conformation coronavirus coronavirus 2 COVID-19 determine drug resistance drug target Effect Glu166 HIS163 inhibitor inhibitors Ligand main protease MD simulation MD simulations molecular molecular dynamics Molecular dynamics simulation MPro mutant mutant protein mutant proteins mutated Mutation performed potential therapeutic agent potential therapeutic agents protease residue respiratory SARS-CoV-2 SARS-CoV-2 Mpro severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 significantly Site the SARS-CoV-2 therapeutic agents virtual alanine scan whole protein [DOI] 10.3390/ijms22189837 PMC 바로가기 [Article Type] Article
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19분자 도킹, 결합 모드 분석, 분자 역학 및 SARS-COV-2 주요 프로테아제에 대한 선택적 전위 항 바이러스제의 ADMET/독성 특성의 예측 : CovID-19에 대항하기위한 약물 용도를 향한 노력Article Published on 2021-08-012022-08-31 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acid residue amino acid residues Analysis Antiviral antiviral agent Antiviral agents antiviral drug antiviral molecules ARB Arbidol AutoDock binding carried Chloroquine complex COVID-19 crystal structure Cys145 digestion direction docking Docking studies docking study drug design Drug discovery drug target Dynamics/simulation study effort enzyme exhibited FDA-approved drug FDA-approved drugs Glu166 glycyrrhizin GS441524 HCQ HIS163 Hydroxychloroquine in silico indicated inhibitory Interaction lead Ligand M pro mechanism molecular molecular docking molecular docking studies Molecular docking study molecular dynamics molecules MPro not need polyprotein Potential Potential antiviral agents present protease Protein provide RDV reason reason for Remdesivir RMSD SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease (Mpro). selected selective stability starting point starting points suggested tested Toxicity Viral [DOI] 10.1007/s11030-021-10188-5 PMC 바로가기 [Article Type] Article
An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study분자 도킹 연구를 이용한 SARS-CoV-2 주요 단백질 분해 효소의 잠재적 억제제 식별에 대한 조사Article Published on 2021-06-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] Coronavirus, SARS, 치료제, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 affecting anti-fungals anti-viral drug anti-virals approach blind catalytic caused clinical trial clinical trials coronavirus Cys145 drug Efficiency Emetine followed by GLN189 Glu166 Gly143 Health Organization hesperidin highest HIS163 HIS164 His41 identify in vitro in vivo include Indinavir Infectious disease inhibitor inhibitors inhibitors of SARS-CoV-2 Lopinavir molecular molecular docking molecules MPro natural products. nematodes new strain pandemic protease residue residues Ritonavir rutin SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 protease severe acute respiratory syndrome Coronavirus the SARS-CoV-2 Treatment viral replication virus WHO World Health Organization [DOI] 10.1080/07391102.2020.1763201 PMC 바로가기 [Article Type] Article
Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor (NNRTI) efavirenzArticle Published on 2020-08-112022-10-31 Journal: Heliyon [Category] COVID-19, [키워드] acute respiratory syndrome approved calculated Compound compounds coronavirus COVID-19 COVID-19 disease COVID-19 infection docking drug-likeness efavirenz FDA FDA approved drug FIVE functional highest HIS163 His41 HIV inhibitor interacting residue Interaction lowest molecular Molecular docking study NNRTI performed pharmaceutical Pharmaceutical chemistry Phe140 podophyllotoxin protease protease inhibitors SARS-CoV-2 selected Theoretical chemistry transcriptase treat Virtual screening virus worldwide pandemic [DOI] 10.1016/j.heliyon.2020.e04642 PMC 바로가기 [Article Type] Article