In silico identification of promising inhibitor against RNA-dependent RNA polymerase target of SARS-CoV-2Original Article Published on 2021-09-012022-10-30 Journal: Molecular Biology Research Communications [Category] COVID-19, [키워드] acute respiratory syndrome approaches binding binding energy binding free energy caused complex Coronavirus-2 COVID-19 disease docked docking docking score drug drug design enzyme highest in silico in viral in vitro in vivo experiments inhibitor molecular docking Molecular dynamics simulation other compounds Protein RdRP RdRp inhibitor Replication RNA-dependent RNA polymerase RNA-dependent RNA polymerase (RdRp) SARS-CoV-2 SARS-COV-2 infection SRAS-CoV-2 Suramin target Treatment viral respiratory [DOI] 10.22099/mbrc.2021.40367.1621 PMC 바로가기 [Article Type] Original Article
Repurposing FDA-approved drugs against multiple proteins of SARS-CoV-2: An in silico studyResearch article Published on 2021-09-012022-10-05 Journal: Scientific African [Category] 신약개발, [키워드] 3CLpro ACE2 ADP approach approved drug binding binding energy clinical study complexes Compound Control COVID-19 COVID-19 pandemic Discovery Studio docked drug Drug repurposing drug target DrugBank drugs Effectiveness enzyme ethynodiol FDA FDA-approved drug food greater in silico In silico methods less Ligand Lopinavir lower binding energy lowest molecular weight phosphatase protease Protein Proteins ranged RdRP replicase repurposing RNA RNA binding protein RNA polymerase SARS CoV-2 screened target proteins Target-based docking the disease therapeutic drug UCSF Chimera virus were used Withdrawal [DOI] 10.1016/j.sciaf.2021.e00845 [Article Type] Research article
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitorsIn-silico 약물 용도 변경 및 분자 역학은 잠재적인 SARS-CoV-2 주요 프로테아제 억제제를 어리둥절하게 합니다.Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Accuracy active site Amino acid amino acids Analysis approved binding affinity binding energy clinical trials Cobicistat conducted COVID-19 darunavir database demonstrated docking score docking scores drug Drug repurposing DrugBank database essential amino acids exhibited followed by highlight hydrogen Hydrogen bond in-silico in-silico drug discovery inhibitor M pro MD simulations molecular molecular docking molecular dynamics much lower potency potentiality protease SARS-CoV-2 SARS-CoV-2 main protease stability surface area [DOI] 10.1080/07391102.2020.1791958 PMC 바로가기 [Article Type] Article
In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2(Covid-19) main protease by using molecular docking and dynamic analysesResearch article Published on 2021-09-012022-10-05 Journal: Journal of Molecular Structure [Category] 유전자 메커니즘, 치료기술, [키워드] ADME Analysis binding energy component Compound coronavirus COVID-19 Covid-19 main protease COVID-19 pandemic drug target drug-likeness effective feature Hydroxychloroquine inhibitor investigated Isoorientin Ligand ligands molecular molecular docking new strain Passiflora protease Saponarin shown specific treatment tested were used with COVID-19 Wuhan, China [DOI] 10.1016/j.molstruc.2021.130556 [Article Type] Research article
Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like proteaseFDA 승인 항바이러스제, 항생제, 구충제, 항산화제 및 SARS-CoV-2 파파인 유사 프로테아제에 대한 세포 보호제의 용도 변경Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 진단, 치료제, [키워드] 6-mercaptopurine ACE acting Analysis Antacid Antibiotics anticancer drugs antimicrobial antioxidant antioxidants Antiviral antivirals approved drug benzimidazole binding affinities binding affinity binding energy binding pattern binding patterns blocker bypassing candesartan Cell contagious coronavirus coronavirus disease coronavirus disease 19 COVID-19 COVID-19 patient COVID-19 patients Critical demonstrated docking score doripenem drug Drug discovery Drug repurposing drugs expected Famotidine fatal disease FDA-approved drugs followed by Guidance highest inhibitor list losartan MD simulations mercaptopurine molecular molecular dynamics moroxydine NAD+ oxiglutatione Papain Papain-like protease pharmacokinetic Phenformin PLPro primer protease Protective provided quercetin quercitrin receptor repurposing Ritonavir Safe SARS CoV SARS-CoV-2 sulfaguanidine surface area systemically Toxicity treat Vaccine development valsartan was used zanamivir [DOI] 10.1080/07391102.2020.1784291 PMC 바로가기 [Article Type] Article
Targeting CoV-2 spike RBD and ACE-2 interaction with flavonoids of Anatolian propolis by in silico and in vitro studies in terms of possible COVID-19 therapeuticsArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] ACE-2 addition ADME Analysis AutoDock binding energy caffeic acid calculated Compound COVID-19 COVID-19 therapeutics distribution drug-likeness drugs eight ELISA exhibited ferulic acid hesperetin highest in silico in vitro in vitro study inhibitory inhibitory effect Interaction investigated metabolism molecular docking pinocembrin Propolis Protein RBD receptors S1 protein SARS-CoV-2 screening test targeting the SARS-CoV-2 virus were used [DOI] 10.3906/biy-2104-5 PMC 바로가기 [Article Type] Article
GC-MS, LC-MS/MS, Docking and Molecular Dynamics Approaches to Identify Potential SARS-CoV-2 3-Chymotrypsin-Like Protease Inhibitors from Zingiber officinale RoscoeGC-MS, LC-MS/MS, 도킹 및 분자 역학 접근법은 Zingiber Officinale Roscoe로부터 잠재적 인 SARS-COV-2 3- chymotrypsin- 유사 프로테아제 억제제를 식별하기위한 접근법.Article Published on 2021-08-282022-08-31 Journal: Molecules [Category] SARS, 치료제, [키워드] Zingiber officinale 24-Methylcholesta-7-en-3β-on 3CL 3CL Protease absence Analysis binding energy chymotrypsin complex Compound compounds docking Dynamics enzyme evaluate GC-MS identify inhibitory activity inhibitory potency Isolation LC-MS/MS MD simulation MD simulations metabolite methanol molecular molecular docking molecular dynamics molecular interaction NMR nootkatone positive control Potential Predictive protease SARS-CoV-2 Secondary Metabolite secondary metabolites spinasterol stability steroid Steroids suggested Zingiber [DOI] 10.3390/molecules26175230 PMC 바로가기 [Article Type] Article
Interaction of SARS-CoV-2 spike protein with angiotensin converting enzyme inhibitors and selected compounds from the chemical entities of biological interestResearch Published on 2021-08-252022-10-28 Journal: Beni-Suef University Journal of Basic and Applied Sciences [Category] COVID-19, [키워드] ACE ACE inhibitor ACE2 addition amino acid residue analogue angiotensin converting enzyme bind binding binding affinity binding energy binding interaction Compound COVID-19 outbreak database Drug discovery enzyme flavonoids Host Hydrogen bond Infection inhibitor initial Interaction investigated Ligand Other Protein recent Result retrieved SARS-CoV-2 SARS-CoV-2 spike protein selected Spike protein the disease the SARS-CoV-2 virus the spike protein therapeutic agent treat viral spike protein Virtual screening virus was used [DOI] 10.1186/s43088-021-00138-3 PMC 바로가기 [Article Type] Research
Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations분자 역학 및 결합 자유 에너지 시뮬레이션을 통한 PF-07321332 SARS-CoV-2 프로테아제 억제제의 결합 메커니즘 탐색Article Published on 2021-08-242022-09-10 Journal: International Journal of Molecular Sciences [Category] SARS, 치료제, [키워드] α-ketoamide 3CL pro 3CL Protease affinity Analysis Antiviral binding binding affinity binding energy binding mechanism calculated catalytic dyad caused chymotrypsin complexes Compound coronavirus coronavirus disease COVID-19 Cys145 demonstrated disrupt docking Dynamics energy Free global public health His41 Interaction Ligand Lopinavir LOPINAVIR AND RITONAVIR low potency main protease MD simulation molecular Novel coronavirus novel coronavirus disease optimization PF-07321332 protease remained residue respiratory Respiratory Coronavirus Ritonavir SARS-CoV-2 SARS-CoV-2 protease severe acute respiratory coronavirus severe acute respiratory coronavirus 2 Simulation trajectory [DOI] 10.3390/ijms22179124 PMC 바로가기 [Article Type] Article
Possible Link between Higher Transmissibility of Alpha, Kappa and Delta Variants of SARS-CoV-2 and Increased Structural Stability of Its Spike Protein and hACE2 AffinitySARS-CoV-2의 알파, 카파 및 델타 변이체의 더 높은 투과율과 스파이크 단백질 및 hACE2 친화도의 구조적 안정성 증가 사이의 가능한 연결Article Published on 2021-08-242022-09-10 Journal: International Journal of Molecular Sciences [Category] MERS, SARS, 변종, 유전자 메커니즘, 진단, [키워드] (Alpha) acute respiratory syndrome coronavirus affinity Alpha Alpha variant B.1.1.7 B.1.617.1 B.1.617.2 binding affinity binding energy caused complexes coronavirus coronavirus 2 COVID-19 Delta Delta variants E484Q false negativity global pandemic globe hACE2 hydrogen Immune escape increase in Increased Infection Interaction interactions L452R Lineage molecular molecular dynamic simulations molecular mechanism mutant mutants Mutation mutation rate N501Y N501Y mutation Neutralizing antibodies neutralizing antibody outbreak PCR tests performed Perspective provide rationale Receptor binding Receptor binding domain Reinfection respiratory RT-PCR tests SARS-CoV-2 severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 significant increase spike Spike protein spike variants stability T478K T478K and L452R mutation the spike protein transmissivity variants virus wild-type SARS-CoV-2 wildtype [DOI] 10.3390/ijms22179131 PMC 바로가기 [Article Type] Article