Virtual Screening and Quantum Chemistry Analysis for SARS-CoV-2 RNA-Dependent RNA Polymerase Using the ChEMBL Database: Reproduction of the Remdesivir-RTP and Favipiravir-RTP Binding Modes Obtained from Cryo-EM Experiments with High Binding AffinityArticle Published on 2022-09-202022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 신약개발, 치료법, 치료제, [키워드] acute respiratory syndrome adopted affinity analysis anti-SARS-CoV-2 anti-viral activity approved binding affinity binding free energy ChEMBL Chemistry clinical development Compound coronavirus coronavirus disease COVID-19 Cryo-electron microscopy cryo-EM cryo-EM structure database docking drug drug candidates drug library drug repositioning drugs dsRNA fragment molecular orbital calculation Frequency frequency analysis interactions mode molecular Novel coronavirus ONIOM geometry optimization calculation pathogenic PDB performed predicted quantum quantum chemistry calculation RdRP reported reproduction RNA RNA-dependent RNA polymerase SARS-CoV-2 Screening screenings significantly suggested Treatment Virtual screening virtual screening. was performed [DOI] 10.3390/ijms231911009 PMC 바로가기
Discovery of 2-thiobenzimidazoles as noncovalent inhibitors of SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제의 비공유 억제제로서의 2-티오벤즈이미다졸의 발견Article Published on 2022-09-152022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis antiviral agent Antiviral agents catalytic site conserved coronavirus antivirals COVID-19 pandemic docking effort in silico inhibitor inhibitors of SARS-CoV-2 inhibitory activity M pro Outbreaks predict predicted protease proteolytic protocol representing SARS-CoV-2 strain structures subset survival synthesis unique Virtual screening Zinc [DOI] 10.1016/j.bmcl.2022.128867 PMC 바로가기 [Article Type] Article
Cheminformatics-Based Discovery of Potential Chemical Probe Inhibitors of Omicron Spike ProteinArticle Published on 2022-09-072022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 변종, 진단, 치료제, [키워드] ACE2 Antiviral compound antiviral drug authorization bind carried Chemical Compound compounds COVID-19 COVID-19 pandemic database determine DFT drug treatment effective Emergency evaluate facilitate FDA FIVE Health human Angiotensin-converting enzyme identify IMPROVE in vitro in vivo indicated Initially Invasion less Lineage MD simulation molecular monoclonal antibody mutant neutralizing monoclonal antibody omicron Potential profile Protein protein-ligand interaction provided raised reactivity receptor reduce Reinfection Replication rising risk SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants spike Spread the Spike therapeutic intervention vaccination Vaccine-induced immunity variant Virtual screening virtual screening. virus virus transmission was performed [DOI] 10.3390/ijms231810315 PMC 바로가기
Identification of the binding interactions of some novel antiviral compounds against Nsp1 protein from SARS-CoV-2 (COVID-19) through high throughput screening고처리량 스크리닝을 통한 SARS-CoV-2(COVID-19)의 Nsp1 단백질에 대한 일부 신규 항바이러스 화합물의 결합 상호작용 확인Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] 40S Analysis Antiviral compound bind binding affinity binding interaction Cell ChEMBL complexes COVID-19 docking drug designing drug library effective Factors human host identification in-silico Ligand ligands molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations nsp1 predict Protein Proteins responsible ribosomal subunit RNA RNA dependent RNA polymerase RNA polymerase RNA virus SARS-CoV-2 SARS-CoV-2 pandemic screened Spike protein spreading tested the spike protein Treatment Virtual screening virulence virulence factor virulence factors. virus [DOI] 10.1080/07391102.2021.1887763 PMC 바로가기 [Article Type] Article
In silico identification and validation of natural antiviral compounds as potential inhibitors of SARS-CoV-2 methyltransferaseSARS-CoV-2 메틸트랜스퍼라제의 잠재적 억제제로서의 천연 항바이러스 화합물의 실리코(in silico) 식별 및 검증Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] Coronavirus, SARS, 치료제, [키워드] acute respiratory syndrome coronavirus amentoflavone Analysis analyzed Antiviral agents Antiviral compounds Antiviral natural compounds approach baicalin binding mechanism caused complex Compound coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 treatment Daidzin docking Effect In silico methods indicated inhibit inhibitor inhibitors of SARS-CoV-2 Interaction MD simulation methyltransferase molecular molecular docking molecular dynamic simulation. molecular dynamics Molecular dynamics simulation MTase natural antiviral Novel coronavirus novel coronavirus disease offer outbreak parameter Probability resource respiratory SARS-CoV-2 selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 stability Substitution the SARS-CoV-2 therapeutic Therapeutics these compound these compounds Trajectories treat Treatment treatment of COVID-19 unavailability vaccination Virtual screening was performed [DOI] 10.1080/07391102.2021.1886174 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the proteinSARS-CoV-2 주요 프로테아제의 억제: 단백질의 이량체 계면을 표적으로 하는 용도 변경 연구Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] binding energy catalytic dyad catalytically change characterized conformational coronavirus disease coronavirus disease-2019 COVID-19 crystal structure crystal structures Diosmin displaying Drug repurposing DrugBank database elicited eluxadoline Glu166 homodimer inhibition inhibitor inhibitors lethality rate Local M pro main protease modulated molecular molecular dynamics Molecular dynamics simulation molecular dynamics simulations novel target site. pandemic performed positive prominence Prophylaxis protease Protein reported residue SARS-CoV-2 Ser1 Simulation Spread target Therapeutics Trajectories trajectory Treatment Virtual screening Wuhan Wuhan, China Zinc [DOI] 10.1080/07391102.2021.1910571 PMC 바로가기 [Article Type] Article
Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other virusesArticle Published on 2022-09-012022-11-15 Journal: Biomedicine & pharmacotherapy = Biomédecine & phar [Category] COVID19(2023년), SARS, 치료제, [키워드] added Analysis anti-SARS-CoV-2 applied bibliometric analysis Biomedical research caused Compound COVID-19 pandemic Critical docking drug drugs effective effective drug etiological agent in silico in-silico inhibitors less management molecular docking new virus pandemic potential therapy Prevent Protein Proteins provided reduce researcher resource respiratory SARS-CoV-2 SARS-COV-2 infection shown the disease therapeutic compound Topic Transmissibility Treatment Treatment of SARS-CoV-2 infection Virtual screening virus viruses. [DOI] 10.1016/j.biopha.2022.113432 PMC 바로가기
Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-MproSARS-CoV-2-Mpro에 대한 유사 잠재적 항바이러스 해양 알칼로이드를 찾기 위한 통합 생물정보학-화학정보학 접근Article Published on 2022-09-012022-09-11 Journal: Proteins [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 added Alpha analyzed Antiviral antiviral marine alkaloids approach ATB AutoDock B.1.1.529 B.1.1.7 B.1.351 B.1.617.2 Beta binding energy candidate carried complex Complexes contagious Coronavirus-2 darunavir docking docking study drug drug-likeness drug-likeness profiles prediction Entropy enzyme exhibit free energy H-bond highest Initially investigated Ligand literature review Lopinavir lowest MD simulation MM/PBSA molecular molecular docking molecular docking simulation molecular dynamics Molecular mechanics Molecular Orbital morbidity morbidity and mortality MPro omicron pharmacokinetics pharmacological physicochemical predicted profile profiles protease Protein Protein Data Bank retrieved RMSD RMSF SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease selected Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2-Mpro. surface area thermodynamic Topology Toxicity variants Virtual screening were assessed were recorded [DOI] 10.1002/prot.26341 PMC 바로가기 [Article Type] Article
In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspectiveArticle Published on 2022-08-222022-11-16 Journal: Frontiers in Cellular and Infection Microbiology [Category] SARS, 신약개발, [키워드] absence acute respiratory syndrome alkaloids analyzed anti-SARS-CoV-2 approach approved assist binding binding energy caused Clinicians Compound computer-aided drug design contribute coronavirus COVID-19 death derivative determine Diseases drug candidate drug design Drug discovery drugs effective facilitate highest in silico Ligand mechanism Medicines natural natural products Perspective pharmacological physician phytochemical Practitioner public health RdRP reported Research researcher researchers RNA polymerase Safe SARS-CoV-2 SARS-CoV-2 main protease subsequent therapeutic therapeutic approach therapeutic molecules therapeutic target took place Toxicity Treatment vaccination viral replication Virtual screening virtual screening. [DOI] 10.3389/fcimb.2022.929430 PMC 바로가기
Synthesis and In Silico Docking Study towards M-Pro of Novel Heterocyclic Compounds Derived from Pyrazolopyrimidinone as Putative SARS-CoV-2 InhibitorsSARS-CoV-2 억제제로 추정되는 Pyrazolopyrimidinone에서 파생된 새로운 헤테로고리 화합물의 M-Pro에 대한 합성 및 인실리코 도킹 연구Article Published on 2022-08-192022-09-11 Journal: Molecules [Category] SARS, 변종, 치료제, [키워드] 2,5-pyrrolidinedione addition ADMET antiviral drug antiviral drugs binding energy candidate Compound conducted COVID-19 cyclic anhydride derivative diketone docking docking results Docking studies docking study inhibitor Interaction Nirmatrelvir novel omicron protease Protein pyrazole pyrazolopyrimidinone. SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 protein suppress synthesis the SARS-CoV-2 therapeutic treat Vaccines variants Virtual screening [DOI] 10.3390/molecules27165303 PMC 바로가기 [Article Type] Article