Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 M proArticle Published on 2024-03-272024-09-05 Journal: Journal of computer-aided molecular design [Category] update2024, [키워드] binding mode interaction energy molecular docking Rescoring Scoring function [DOI] 10.1007/s10822-024-00554-4 PMC 바로가기 [Article Type] Article
Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model다중 작업 딥 러닝 모델을 통한 SARS-CoV-2에 대한 잠재적으로 상업적으로 이용 가능한 억제제 예측Article Published on 2022-08-212022-09-11 Journal: Biomolecules [Category] SARS, 치료제, [키워드] binding binding mode binding modes can be used caused Compound COVID-19 dataset datasets death deep deep learning drug Drug discovery effective effective drug effective drugs effective inhibitor effort exhibited fine-tune help heterogenous identify Infection inhibitors Interaction learning Model molecular docking multi-task learning outbreak performed Potential predicted prediction Prevent protein-ligand interaction protein–ligand interaction. rising SARS-CoV-2 SARS-CoV-2 protein selected severe symptoms targets was collected was used [DOI] 10.3390/biom12081156 PMC 바로가기 [Article Type] Article
A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main ProteaseSARS-CoV-2 주요 프로테아제를 표적으로 하는 천연 잠재적 억제제에 대한 다단계 인실리코 연구Article Published on 2022-07-292022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] ADMET battle binding binding mode Characteristics choice co-crystallized Compound compounds conducted COVID-19 determine determined by DFT docking exhibited FIVE in silico in vitro in vivo inhibitor Ligand M pro main protease MD simulations metabolite metabolites molecular molecular docking molecular dynamics natural natural antiviral PDB PDB ID performed pharmacophoric positive Potential protease SARS-CoV-2 SARS-CoV-2 main protease selected similarity simulation studies Simulation study structural similarity Structure targeting the SARS-CoV-2 thermodynamic Toxicity was determined [DOI] 10.3390/ijms23158407 PMC 바로가기 [Article Type] Article
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approachSARS-CoV-2에 대한 가능한 천연 억제제로서의 Rhus succedanea의 비플라보노이드: 분자 도킹 및 분자 역학 접근Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] affinity Antiviral antiviral activity approach Biflavonoid biflavonoids binding affinities binding affinity binding mode binding modes binding site Bioflavonoid catalytic catalytic site complexes Compound conformational coronavirus COVID-19 drug Drug development drugs effective vaccine Effective vaccines enzyme fluctuations highlight human population hydrophilic hydrophobic in viral in vitro in vivo inhibitor initial Interaction less molecular molecular docking molecular dynamic simulation molecular dynamic simulations molecular dynamics Molecular dynamics simulation molecular interaction MPro Mpro protein outbreak Panic protease provide Replication reported researcher residues Rhus Rhus succedanea RNA viruses Safe SARS-CoV-2 SARS-CoV-2 Mpro therapeutic threat unavailability viral replication virus worldwide pandemic [DOI] 10.1080/07391102.2020.1858165 PMC 바로가기 [Article Type] Article
Quercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase Research Published on 2022-06-222022-10-05 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] activities acute respiratory syndrome ancestor binding mode Compound coronavirus cryo-EM structure docking enzyme Health IC50 inhibit inhibitor Intervention Luteolin pandemic pharmacological quercetin RdRP RdRp inhibitor responsible returned RNA-dependent RNA polymerase SARS-CoV-2 starting point target tested the SARS-CoV-2 these compound These data treat variety viral genome replication viral infections Viral proteins [DOI] 10.1038/s41598-022-14664-2 [Article Type] Research
Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease주요 프로테아제를 표적으로 하는 COVID-19에 대한 천연 약물의 다중 단계 In Silico 발견Article Published on 2022-06-212022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] 6LU7 Antiviral compounds binding affinities binding mode carried co-crystallized Compound compounds COVID-19 docking drug eight Election exhibited experiment in silico inhibit SARS-CoV-2 inhibitor Ligand M pro main protease MD simulations MM-PBSA molecular molecular docking molecular fingerprints multi natural PDB performed profiles protease SARS-CoV-2 main protease similarity step Streptovaricin structural similarity targeting Toxicity was done was performed [DOI] 10.3390/ijms23136912 PMC 바로가기 [Article Type] Article
Design of Novel Enantiopure Dispirooxindolopyrrolidine-Piperidones as Promising Candidates toward COVID-19: Asymmetric Synthesis, Crystal Structure and In Silico StudiesCOVID-19에 대한 유망한 후보로서의 새로운 Enantiopure Dispirooxindolopyrrolidine-Piperidones의 설계: 비대칭 합성, 결정 구조 및 인실리코 연구Article Published on 2022-06-202022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis anti-viral drug binding binding mode candidate Compound COVID-19 COVID-19 treatment COVID-19 vaccines crystal crystal structure Effectiveness enantiopure spirooxindolopyrrolidine-piperidones evaluated exhibited Hirshfeld analysis inhibit inhibitors of SARS-CoV-2 investigated M pro molecular molecular docking molecular dynamics Molecular dynamics simulation novel protease Protein SARS-CoV-2 Spread Structure synthesis these compound these compounds Transmission Treatment virus X-ray diffraction [DOI] 10.3390/molecules27123945 PMC 바로가기 [Article Type] Article
Molecular Modeling and Simulation Analysis of Antimicrobial Photodynamic Therapy Potential for Control of COVID-19COVID-19 제어를 위한 항균성 광역학 치료 잠재력의 분자 모델링 및 시뮬레이션 분석Article Published on 2022-05-312022-09-11 Journal: The Scientific World Journal [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus addition Analysis angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 antimicrobial Antiviral binding binding mode binding modes bioinformatics can be used coil Computer simulation Control coronavirus COVID-19 Curcumin described ENhance evaluate functional Hierarchical host cell host cells identity in silico inhibiting Interaction modeling molecular molecular docking photodynamic therapy photosensitizer Physicochemical properties positive Positive Charge Potential predicted Protein protein structure protein-protein interaction random residue residues reveal SARS-CoV-2 secondary structure severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation spike glycoprotein therapy viral cell viral infections viral surface was selected yield [DOI] 10.1155/2022/7089576 PMC 바로가기 [Article Type] Article
Profiling of hMPV F-specific antibodies isolated from human memory B cells Research Published on 2022-05-102022-10-05 Journal: Nature Communications [Category] 변종, [키워드] antibody Antibody Response Antigen antigenic site binding binding mode defined dominant epitope Epitopes glycoprotein human donors human metapneumovirus immune Infection less mAb mAbs majority memory B cell monoclonal antibody neutralization neutralization potency Neutralizing neutralizing antibody neutralizing epitope prefusion Profiling recognize respiratory syncytial virus RSV Specificities Vaccine development [DOI] 10.1038/s41467-022-30205-x [Article Type] Research
Nanobodies Protecting From Lethal SARS-CoV-2 Infection Target Receptor Binding Epitopes Preserved in Virus Variants Other Than Omicron치명적인 SARS-CoV-2 감염 표적 수용체 결합 에피토프로부터 보호하는 나노바디는 오미크론 이외의 바이러스 변이체에 보존되어 있습니다Article Published on 2022-04-252022-09-11 Journal: Frontiers in Immunology [Category] COVID19(2023년), SARS, 변종, [키워드] affinity antibody binding binding epitope binding mode blocked cell cultures cell entry cell entry receptor competition coronavirus COVID-19 COVID-19 pandemic cryo Cryo-electron microscopy electron microscopy Epitopes fusion glycoprotein groups hACE2 heavy chain human ACE2 humanized immune Immune escape immunized lethal mice Microscopy mono MOST nanobodies nanobody neutralization neutralized Neutralizing Neutralizing antibodies neutralizing antibody nine omicron Other Prevent prevented progression Protecting pseudotyped RBD RBD binding RBM receptor receptor binding motif Receptor-binding domain S protein SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 RBD SARS-CoV-2 variant SARS-CoV-2 variants selected target the receptor-binding domain the S protein therapeutic potential Therapeutics Vaccine variant variants of concern virus [DOI] 10.3389/fimmu.2022.863831 PMC 바로가기 [Article Type] Article