Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2SARS-CoV-2의 뉴클레오캡시드 인단백질의 RNA 결합 도메인을 표적으로 하는 잠재적 억제제의 가상 스크리닝 및 역학Article Published on 2021-08-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 유전자 메커니즘, 치료법, [키워드] Antiviral binding binding domain binding energy binding free energy calculated coronavirus coronavirus disease COVID-19 database databases docking docking process docking score docking scores drug exonuclease fluctuation genetic material hotspot inhibitor Interaction Ligand mechanism molecular molecular dynamics Molecular dynamics simulation N protein nucleocapsid Nucleocapsid phosphoprotein nucleocapsid phosphoprotein. outbreak pandemic Potential treatment Precision PubChem PubChem database remained required RMSD RMSF RNA SARS-CoV-2 selected Site target target protein transcribed Transcription unique viral replication virion Virtual screening virus zidovudine [DOI] 10.1080/07391102.2020.1778536 PMC 바로가기 [Article Type] Article
Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19COVID-19에 대한 항바이러스 억제제 식별을 위한 SARS-CoV-2 Guanine-N7 methyltransferase(nsp14)의 구조 기반 가상 스크리닝 및 분자 역학 시뮬레이션Article Published on 2021-08-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] adenosine antiviral inhibitor antiviral inhibitors binding binding site C-terminal caused cellular immune responses Chinese Combination Compound Computational approaches conserved coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 therapeutics database domain drug target ensemble sampling enzyme evade Final genomic genomic RNA guanine Guanosine homology Host identify immune responses inhibiting inhibitor inhibitors Innate immunity interfere International involved main role MD simulations mechanism medical emergency Medicine Methylation methyltransferase molecular molecular dynamics Molecular dynamics simulation N7-MTase natural products nsp14 pandemic PCA performed protein targets provide researcher residue respiratory RNA RNA capping RNAs SARS-CoV SARS-CoV-2 screened Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2 Specificities TCM the SARS-CoV-2 Traditional Traditional Chinese medicine unique viral genomic RNA Virtual screening [DOI] 10.1080/07391102.2020.1778535 PMC 바로가기 [Article Type] Article
Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19FDA 승인 약물로부터 SARS-COV-2 엔도 리보 뉴 클레아 제 (ENDOU)의 잠재적 억제제의 확인 : COVID-19에 대한 치료제를 찾기위한 약물 재구성 접근법Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acid residues antiviral drug approach approved binding binding affinity binding free energies binding free energy calculated catalytically causative agent Clinical efficacy Comparative Compound COVID-19 diabete diabetes dose drug Drug development Drug repurposing ENCODE endonuclease EndoU enzyme essential amino acid FDA free energies Glisoxepide IC50 Idarubicin identification in silico inhibitor intermolecular interaction leukemia life cycle molecular molecular dynamic simulation molecular dynamics monophosphate Nsp15 performed predicted required responsible ribonucleotide SARS-CoV-2 selected Simulation study Structural analysis suggested surface area therapeutic therapeutic option treat Treatment uridine uridine monophosphate Vaccine Viral Virtual screening Virus life cycle [DOI] 10.1080/07391102.2020.1775127 PMC 바로가기 [Article Type] Article
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)분자 역학 시뮬레이션과 결합 된 약물 재검사 및 가상 스크리닝 전략 SARS-COV-2 주요 프로테아제 (3CLPRO)에 대한 강력한 억제제를 확인했습니다.Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, [키워드] 3CLpro accelerate anti-HIV drugs approach approved binding binding free energy Care catalytic dyad Combined confirmed case coronavirus Cys145 database death disease dissemination drug Drug screening drug-repurposing Epidemic FDA FIVE free energy Health care Health care system His41 HIV idea in viral infection rate inhibit inhibitor inhibitors intensity maturation molecular dynamics Molecular dynamics simulation pandemic pathway protease public health raised Replication reported Research saquinavir SARS-CoV-2 SARS-CoV-2 main protease screened spread to TCM tested these compound these compounds Traditional Chinese medicine traditional Chinese medicines Vaccine Viral Virtual screening [DOI] 10.1080/07391102.2020.1779128 PMC 바로가기 [Article Type] Article
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulationsResearch article Published on 2021-08-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] ACE2 proteins ACE2-RBD acute respiratory syndrome approach binding binding domain binding site caused Clustering analysis conformation conformational Conformational ensemble conformations Coronavirus-2 COVID-19 death docking scores drug drug design Drug repurposing drugs exhibited FDA approved drug help human ACE2 identify inhibiting Interaction investigated MD simulation MD simulations molecular Molecular dynamics simulation plasticity predicted RBD Receptor binding domain Respiratory disease responsible SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 receptor significantly Spike protein stability the RBD the SARS-CoV-2 Virtual screening virus infection were used worldwide pandemic [DOI] 10.1016/j.compbiomed.2021.104634 [Article Type] Research article
Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening리간드 및 구조 기반 가상 스크리닝을 사용하여 잠재적인 SARS-CoV-2 Mpro 억제제로 알려진 약물 식별Article Published on 2021-08-012022-09-11 Journal: Future Medicinal Chemistry [Category] SARS, 신약개발, 치료제, [키워드] approved complexes COVID-19 COVID-19 treatment drug Drug discovery drug repositioning effective Effectiveness identification indication inhibitor Ligand ligand-based drug discovery main-protease (Mpro) material molecules MPro New coronavirus pandemic protease Result SARS-CoV-2 SARS-CoV-2 Mpro Seven structure-based drug discovery. tested Therapeutic treatment Treatment viral infection Virtual screening virus [DOI] 10.4155/fmc-2021-0025 PMC 바로가기 [Article Type] Article
Natural products for treatment of Plasmodium falciparum malaria: An integrated computational approachArticle Published on 2021-07-312024-09-10 Journal: Comput Biol Med [Category] 말라리아, [키워드] malaria medicinal plants molecular dynamics simulations PfDXR Virtual screening PMC 바로가기
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 M PRO4.8K 플라보노이드의 포괄적 인 가상 스크리닝Article Published on 2021-07-292022-09-10 Journal: Scientific Reports [Category] SARS, 변종, 치료제, [키워드] absence active site affected Analysis antiviral activity AutoDock AutoDock vina Comprehensive Computational biology and bioinformatics Coronaviruses criteria curated database docking Drug discovery flavonoid flavonoids hinge movement in silico inactive inhibit inhibition assay Inhibition assays inhibitors Interpretation lack limitation mechanism molecular molecular dynamics mutant Pathways plasticity protease reason reported reveal robust SARS-CoV SARS-CoV-2 SARS-CoV-2 main protease structural biology triggered Usage Virtual screening [DOI] 10.1038/s41598-021-94951-6 PMC 바로가기 [Article Type] Article
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay6,218 개의 약물 및 세포 기반 분석의 가상 스크리닝에 의해 Covid-19에 대한 용도가 변경된 약물408 Published on 2021-07-272022-08-31 Journal: Proceedings of the National Academy of Sciences of [Category] 신약개발, 치료제, [키워드] anti-SARS-CoV-2 activities Anti-SARS-CoV-2 Activity antiviral agent Antiviral agents antiviral drug antiviral drugs antiviral efficacy applied approach approved approved drug approved drugs Calu Calu-3 caused cell-based assay clinical trial clinically Compound Computational methods concentrations COVID-19 COVID-19 pandemic docking docking-based virtual screening drug drug combination drug combinations Drug repurposing drugs Effect Efficacy emodin False positive False positives Health human Calu-3 cells human lung cells IMPROVE infectious viruses inhibit SARS-CoV-2 inhibiting Interaction omipalisib predicted protease recent reduce reduced Remdesivir Replication reported Repurposed drugs resulting risk RNA-dependent RNA polymerase SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 replication screened Seven Significance similarity Spread synergistic synergistic effects therapy tipifarnib Toxicity treating COVID-19 Treatment Vero cells Virtual screening viruses [DOI] 10.1073/pnas.2024302118 PMC 바로가기 [Article Type] 408
Comprehensive Consensus Analysis of SARS-CoV-2 Drug Repurposing CampaignsReview Published on 2021-07-272023-06-16 Journal: Journal of Chemical Information and Modeling [Category] MERS, SARS, [키워드] Chemical libraries COVID-19 docking Drug repurposing High-throughput screening main protease SARS-CoV-2 Spike protein Virtual screening [DOI] 10.1021/acs.jcim.1c00384 PMC 바로가기 [Article Type] Review