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
Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제에 대한 Saussurea costus Herb의 수용성 억제제의 식물화학적 판별, 생물학적 활성 및 분자 도킹Article Published on 2022-08-012022-09-11 Journal: Molecules [Category] SARS, 변종, [키워드] activity andrographolide ATCC Bacterial binding affinity Bioavailability Biological biological activity carbohydrate carbohydrates carboxylic acid catalytic dyad Cell cell entry Compound coronavirus coronavirus SARS-CoV-2 costus COVID-19 Cys145 D614G variant Delta discrimination docked Escherichia coli event Fatty acid fatty acids FIVE followed by Gamma gas chromatography Gas Chromatography-Mass Spectrometry GC-MS GC-MS profiling Herb His41 HSV-1 virus inhibit inhibitor inhibitory effect investigated M pro main protease mass spectrometry medical system molecular docking molecular docking. phytochemical preference prevalent protease Protein pseudovirus ranged residue room temperature SARS-CoV-2 SARS-CoV-2 entry Saussurea Saussurea costus Siddha spike Spike proteins Staphylococcus aureus Sterol Strains tannin tannins temperature these compounds variant virucidal virus VoC water [DOI] 10.3390/molecules27154908 PMC 바로가기 [Article Type] Article
In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2SARS-CoV-2에 대한 유망한 치료제로서 Ferula foetida oleo-gum(Covexir®)의 이황화물 유도체의 실리코 탐사Article Published on 2022-07-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, [키워드] binding free energy binding mechanism Complexes conducted coronavirus COVID-19 Cys145 demonstrated derivative Disulfide drug electron density energy Energy decomposition Ferula Ferula foetida free energy GLN189 His41 inhibitor inhibitors Interaction ligands main role MM/PBGBSA free Energy omicron Omicron variant Quantum mechanics Quantum mechanics calculations. researcher residue SARS-CoV-2 SARS-CoV-2 main protease significantly Spread Vaccine van der Waal variant [DOI] 10.1016/j.compbiomed.2022.105566 PMC 바로가기 [Article Type] Article
Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics simulations and quantum computationsSARS-CoV-2 프로테아제 효소에 대한 잠재적 억제제로서의 메틸 β-D-갈락토피라노사이드 에스테르: 합성, 항균, PASS, 분자 도킹, 분자 역학 시뮬레이션 및 양자 계산Article Published on 2022-04-012022-09-11 Journal: Glycoconjugate journal [Category] Coronavirus, COVID19(2023년), SARS, 치료제, [키워드] activate active site activities aliphatic antimicrobial aromatic ASN142 AutoDock AutoDock vina Bacillus subtilis Bacteria binding affinities binding modes can be used chemical structures Combination Compound computation Concentration Cys145 demonstrated Density functional theory determine distribution docking drug-likeness drugs Efficacy electrostatic enthalpy Escherichia coli evaluated FIVE free energy fungal pathogens fungi Gly143 group His41 hydrogen Hydrogen bond in silico in vitro inhibitor inhibitory concentration Interaction kinetic MBC metabolism Methyl β-D-galactopyranoside MGP molecular molecular docking molecular dynamics Molecular dynamics simulation Pass Pathogens performed pharmacokinetic physicochemical protease residues SAR SARS-CoV-2 main protease SARS-CoV-2 protease SARS-CoV-2 protease. selected statistical analysis Strains Structure structure activity relationship sugar synthesis the binding affinity the SARS-CoV-2 theory THR26 Toxicity treated variety [DOI] 10.1007/s10719-021-10039-3 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
Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 TreatmentSARS-COV-2의 3- chymotrypsin- 유사 프로테아제의 잠재적 억제제를 식별하기위한 분자 도킹 및 역학 조사 : Covid-19 치료를위한 승인 된 피리 미도 론적 제약의 재구성Article Published on 2021-12-092022-08-31 Journal: Molecules [Category] SARS, 신약개발, 치료제, [키워드] 3-chymotrypsin-like protease 3CL pro active site active sites approved binding binding affinity binding energy binding free energy catalytic catalytic dyad chymotrypsin citicoline Complexes conformation coronavirus SARS-CoV-2 COVID-19 Cys145 cytarabine determined by docked complex drug Drug administration Dynamics Floxuridine food free energy His41 identifying inhibitory effect investigation involved lamivudine molecular molecular docking molecular dynamics molecular dynamics simulations Molecular mechanics mustard pharmaceutical Potential protease pyrimidonic pharmaceuticals ranged repurposing residue residues SARS-CoV-2 stability stavudine surface area telbivudine tested tipiracil trifluridine uracil uracil mustard uridine uridine triacetate US Food and Drug Administration zalcitabine [DOI] 10.3390/molecules26247458 PMC 바로가기 [Article Type] Article
Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs DesignSARS-COV-2의 주요 프로테아제 (MPRO)에 대한 HIV 프로테아제 억제제의 계산 시뮬레이션 : COVID-19 약물 설계에 대한 시사점Article Published on 2021-12-052022-08-31 Journal: Molecules [Category] 신약개발, 치료제, [키워드] amino acids Analysis anti-SARS-CoV-2 antiviral drug applied aromatic ring binding affinities binding affinity catalytic coronavirus disease Coronavirus disease 2019 COVID-19 darunavir docking Donor drug drug target experiment His41 HIV HIV protease inhibitor HIV-1 protease inhibitor homologous hydrogen Hydrogen bond hydrophobic inhibiting inhibitors inhibitory effect Inhibitory effects Interaction key amino acid Lopinavir LPV main protease (Mpro) mechanism mechanism of action molecular molecular dynamics molecular dynamics (MD) simulation MPro nelfinavir nonspecific pharmacophore protease Replication replication of SARS-CoV-2 residue ribavirin RTV SARS-CoV SARS-CoV-2 SARS-CoV-2 Mpro Simulation Treatment treatment of COVID-19 [DOI] 10.3390/molecules26237385 PMC 바로가기 [Article Type] Article
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study잠재적인 SARS-CoV-2 주요 프로테아제 억제제로 닐로티닙을 식별하기 위한 약물 용도 변경: 전산 및 시험관 연구에서 얻은 통찰력Article Published on 2021-11-222022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] 6LU7 active site Analysis antiviral activity antiviral therapeutics Bank bemcentinib binding affinity binding energy Cell culture computer-aided drug design COVID-19 database drug Drug Bank drug candidate drug design Drug repurposing drugs experiment Glu166 high accuracy His41 independent indication inhibitor insight Interaction M pro MD simulation MD simulations medication molecular molecular docking molecular dynamics Molecular dynamics simulation Nilotinib pandemic Partial Potential predicted repurposing researcher SARS-CoV-2 sequence significantly strength subset suggested the binding affinity the SARS-CoV-2 Viral pneumonia Virtual screening was performed were measured [DOI] 10.1021/acs.jcim.1c00524 PMC 바로가기 [Article Type] Article
Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics SimulationsArticle Published on 2021-11-052022-10-28 Journal: The British journal of oral & maxillofacial surger [Category] COVID-19, [키워드] acidic pH Affect analysed catalytic change changes conditions coronavirus Cys145 distribution docking docking analysis Dynamics Effect evaluated His41 inhibitor Interaction mechanism molecular dynamics MPro not affected PF-00835231 Pfizer pH Replication residue SARS-CoV-2 Mpro Simulation solvent stability the SARS-CoV-2 therapeutic target Transcription Volume was performed [DOI] 10.3390/polym13213823 PMC 바로가기 [Article Type] Article
Synthesis and Identification of Novel Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach구조 유도 가상 스크리닝 접근 방식을 통한 COVID-19 주요 프로테아제에 대한 새로운 잠재적 분자의 합성 및 식별Article Published on 2021-11-012022-09-11 Journal: Applied biochemistry and biotechnology [Category] SARS, 치료제, [키워드] 3CLpro 3D structure 3D Structures 6LU7 active site Against Amino acid amino acids analysis anti-SARS-CoV-2 antiviral activity antiviral therapy arise Benzodiazepine binding interaction binding mode binding modes binding site biological activity Complexes Compound coronavirus coronavirus disease COVID-19 Cys145 docked complex docking docking score Drug discovery ESP FMO globe His41 hydrogen identification in silico approach in vitro in vivo inhibitors Interaction investigated key amino acid key amino acids Ligand ligands MD simulation molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations molecular interaction molecule novel Novel coronavirus novel coronavirus disease pandemic performed Potential protease Protein quinoxaline SARS-CoV-2 SARS-CoV-2. Screening Spread stability synthesis targeting Vaccine was determined was performed Wuhan Wuhan, China X-ray [DOI] 10.1007/s12010-021-03615-8 PMC 바로가기 [Article Type] Article