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
New Chemicals Suppressing SARS-CoV-2 Replication in Cell CultureArticle Published on 2022-09-052022-11-15 Journal: Molecules [Category] SARS, 치료제, [키워드] antiviral drug binding calculated candidate Cell Cell culture Chemical Compound coronavirus cytotoxicity database derivatives develop docked docking EC50 value experiment experiments inhibit SARS-CoV-2 inhibitor inhibitors Ligand main protease molecular MPro New protease protein-ligand quantum chemistry. Replication SARS-CoV-2 SARS-CoV-2 replication selected Selection Seven solvent state suppressed Suppressing the SARS-CoV-2 university Vero E6 [DOI] 10.3390/molecules27175732 PMC 바로가기
In Silico Evaluation of Sesquiterpenes and Benzoxazinoids Phytotoxins against Mpro, RNA Replicase and Spike Protein of SARS-CoV-2 by Molecular Dynamics. Inspired by NatureArticle Published on 2022-08-292022-11-15 Journal: Toxins [Category] SARS, 치료제, [키워드] active against added addition Analysis antiviral activities benzoxazinoid calculated candidate complex complexes Compound COVID-19 derivative derivatives described docking docking score Dynamics ENhance evaluated fluctuation generate Hydrogen bond in silico interactions kinetic M pro molecular molecular docking molecular dynamics MPro Nature Phytotoxin protease Protein protein-ligand replicase RMSD RNA SARS-CoV-2 selected Sesquiterpene sesquiterpene. shown spike spike glycoprotein Spike protein stability tested the spike protein virus were assessed [DOI] 10.3390/toxins14090599 PMC 바로가기
Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (M pro) elucidated by microsecond MD simulations마이크로초 MD 시뮬레이션으로 밝혀진 SARS-CoV-2 주요 프로테아제(M pro)의 새로운 공유 및 비공유 복합 기반 약전 모델Article Published on 2022-08-182022-09-11 Journal: Scientific Reports [Category] SARS, 치료제, [키워드] active site Analysis AUC values cascade category caused complex conformational changes COVID-19 treatment develop Diagnosis docking drug target effective effort exhibited highest in silico inhibitor inhibitors Interaction knowledge M pro MD simulation MM/PBSA molecular molecular dynamics molecular dynamics simulations novel pandemic pocket Protein protein-ligand protocol reported residue SARS-CoV-2 SARS-CoV-2 main protease the SARS-CoV-2 therapeutic agent Treatment strategies Virtual screening [DOI] 10.1038/s41598-022-17204-0 PMC 바로가기 [Article Type] Article
The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate강력한 항바이러스 약물 후보로서 SARS-CoV-2 3C 유사 프로테아제에 대한 펩티도미메틱 억제제의 구조 기반 설계Article Published on 2022-08-052022-09-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3C Like protease 3CL 3CL pro acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 anti-SARS-CoV-2 Anti-viral anti-viral drug applied complexes Compound coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 deficiency described develop drug candidates effective inhibit inhibitor inhibitors inhibitory activity Like Medicine pathogen Peptidomimetic inhibitors potent Prevent Pro protease Protease inhibitor protein-ligand respiratory SARS-CoV-2 SARS-CoV-2. screened Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus structure-based design targeting the SARS-CoV-2 Transcription treat viral replication X-ray [DOI] 10.1016/j.ejmech.2022.114458 PMC 바로가기 [Article Type] Article
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation분자 도킹, MD 시뮬레이션 및 결합 에너지 계산을 사용하여 SARS-COV2-PLPRO의 억제를위한 항균제를 재사용Article Published on 2022-08-012022-08-31 Journal: Molecular diversity [Category] SARS, 신약개발, [키워드] acetic acid Amino acid amino acids Antibacterial Antibacterial compounds aromatic rings benzofuran best binding energy cleavage collected complex Compound conserved docked downregulating downregulation drug effective effective inhibitor feature filtered function GRL0617 Host hydrophobic hydrophobic interaction immune system indol inhibitor Interaction interferon interferon-stimulated gene IRF3 ISG15 key amino acid key amino acids MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation non-structural protein novel corona virus Papain Papain-like protease Papain-like protease (PLpro) PLPro produced promoted protease Protein protein-ligand Proteins removal Replication reported repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 novel corona virus. SARS-CoV2 similarity stability type I interferon Viral viral growth Zinc ZINC database [DOI] 10.1007/s11030-021-10325-0 PMC 바로가기 [Article Type] Article
Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics분자 도킹과 물 열역학을 통합하는 잠재적인 SARS-CoV-2 M pro 억제제 식별Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis binding binding pocket caused chemotype Complete complex complexes coronavirus SARS-CoV-2 COVID-19 pandemic crystal structure Docking studies docking study effort flexible free energy globe health emergency high-resolution crystal structure hydrogen identification identify inhibit inhibitor intermolecular hydrogen bond Ligand M pro main protease MD simulation molecular molecular docking molecules protease protein-ligand protocol receptors SARS-CoV-2 SARS-CoV-2 main protease Scientific community scored selected silico studies silico study stability the SARS-CoV-2 thermodynamic water water thermodynamics. X-ray diffraction [DOI] 10.1080/07391102.2020.1867642 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 virtual screening. virus [DOI] 10.3390/molecules27134210 PMC 바로가기 [Article Type] Article
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M proSARS-CoV-2 M pro에 대한 잠재적 억제제 식별을 위한 구조 기반 가상 스크리닝, 인실리코 도킹, ADME 특성 예측 및 분자 역학 연구Article Published on 2022-06-012022-09-11 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] ADME affected Amino acid amino acid residue Asinex library ASN binding CADD carried caused complex Compound compounds computer Computer aided drug design conformational contagious COVID-19 COVID-19 patients docked docking drug drug candidate drug design druggability enzyme evaluated GLU Health Organization hydrogen Hydrogen bond hydrogen bond interactions identify in silico include Infection inhibitor interactions knocking down Ligand M pro maturation molecular molecular dynamics Molecular dynamics simulation Mortality Mpro protein Mutation optimization pandemic participated pharmacological PHE Protein protein-ligand protein-ligand interaction protein-ligand interactions Replication responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 Mpro SARS-CoV-2 Mpro protein Schrodinger software stability strain therapeutic option these compound these compounds TRP Virtual screening virtual screening. virulent was used World Health Organization [DOI] 10.1007/s11030-021-10298-0 PMC 바로가기 [Article Type] Article
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제에 대한 잠재적인 항바이러스제로서의 합성 플라보노이드Article Published on 2022-05-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3-benzyloxyflavones 3-O-flavonol glycosides antiviral agent antiviral drug antiviral drugs binding binding affinity binding free energy catalytic dyad causative agent claimed complex Compound computational studies Computational study conserved COVID-19 COVID-19 pandemic crystal structure demonstrated docking Drug discovery effective facilitated filtered flavonoids flavonols free energy Free energy calculations healthcare providers in silico In silico methods in-silico Infection inhibit inhibitor Interaction iterative M pro molecular molecular docking molecules oxoaurones Panic performed protease protein-ligand reproduction residue resulting SARS-CoV-2 SARS-CoV-2 main protease stability substrate binding site synthetic targeting thioaurones thioflavonols. Treatment treatment of COVID-19 unavailability Vaccine Virtual screening [DOI] 10.1080/07391102.2020.1850359 PMC 바로가기 [Article Type] Article