Structural Insight into the Binding of Cyanovirin-N with the Spike Glycoprotein, M pro and PL pro of SARS-CoV-2: Protein–Protein Interactions, Dynamics Simulations and Free Energy CalculationsSARS-CoV-2의 스파이크 당단백질, M pro 및 PL pro와 시아노비린-N의 결합에 대한 구조적 통찰력: 단백질-단백질 상호작용, 역학 시뮬레이션 및 자유 에너지 계산Article Published on 2021-08-242022-09-10 Journal: Molecules [Category] MERS, 치료제, [키워드] Antiviral approach attachment binding binding affinities binding energy calculated calculation claimed contributed COVID-19 cyanobacteria cyanovirin-N Dynamics energy Evidence form Free global public health highest human ACE2 receptor in vitro in vivo experiment insight Interaction investigated involved M pro MPro molecular molecular docking molecular dynamics simulations Molecular mechanics offer pandemic phycocyanin PLpro polar protease Protein Proteins Replication replication of SARS-CoV-2 residue SARS-CoV-2 scytovirin Simulation Spike protein surface area the binding affinity the Spike the spike protein threat Viral Viral proteins [DOI] 10.3390/molecules26175114 PMC 바로가기 [Article Type] Article
Drugs repurposing against SARS-CoV2 and the new variant B.1.1.7 (alpha strain) targeting the spike protein: molecular docking and simulation studiesResearch article Published on 2021-08-172022-10-05 Journal: Heliyon [Category] 신약개발, [키워드] ACE2 receptor ADME Alpha Alpha strain modelled Analysis B.1.1.7 binding affinities binding affinity binding energy computational approach conivaptan coronavirus 2 COVID-19 pandemic Critical death dominant drug Drug repurposing FDA approved drug higher affinity host cell in silico Interaction molecular docking Molecular docking study Molecular dynamics and simulation PDB residues respiratory responsible SARS-CoV2 SARS-CoV2 spike protein simulation studies Simulation study Spike protein supported the spike protein United Kingdom variant virion [DOI] 10.1016/j.heliyon.2021.e07803 [Article Type] Research article
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation도킹 및 분자 역학 시뮬레이션을 사용하여 COVID-19의 확산을 방지하기 위해 새로운 코로나 바이러스의 주요 프로테아제의 유망한 억제제Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] 2019-nCoV Antiviral best binding energy caused change China complexes Compound compounds coronavirus coronavirus disease coronavirus disease-2019 COVID-19 determine docking Efficiency energy health emergency Human in silico Approach Infection Infectious disease inhibit inhibitor inhibitors lead matter MD simulations MM-GBSA molecular dynamics Molecular dynamics simulation molecular dynamics simulations novel corona virus Novel coronavirus pandemic parameter performed Prevent protease room temperature SARS-CoV-2 SARS-COV-2 infection screened Spread spread of COVID-19 temperature thermodynamic Till Viral viral replication virus was determined WHO Wuhan Zinc ZINC database [DOI] 10.1080/07391102.2020.1779131 PMC 바로가기 [Article Type] Article
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
CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapyCovitris2020 및 Chlovid2020 : Covid-19 치료에서 놀라운 새로운 희망Article Published on 2021-08-012022-08-31 Journal: Molecular diversity [Category] 신약개발, 치료제, [키워드] activity acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Anti-COVID-19 drug anti-SARS-CoV-2 antioxidant binding affinities binding affinity binding energy biological assay blocker ChloViD2020 Clinical studies Compound Coronaviral Coronaviral-2 coronavirus COVID-19 COVID-19 therapy CoViTris2020 derivative disease docked docking drug Drug discovery effective enzyme exhibited Favipiravir in vitro inhibit inhibit SARS-CoV-2 inhibitory Ivermectin lead life cycle Ligand lower binding energy medication molecular docking oxadiazole Papain Papain-like protease Papain-like protease (PLpro) PLPro Polyphenolic 2,5-disubstituted-1,3,4-oxadiazole protease Protein RdRP Remdesivir repurposing required Research respiratory RNA polymerase RNA-dependent RNA polymerase RNA-dependent RNA polymerase (RdRp) robust SARS-CoV-2 SARS-CoV-2 life cycle SARS-CoV-2 proteins severe acute respiratory syndrome Coronavirus significantly the SARS-CoV-2 therapy [DOI] 10.1007/s11030-020-10169-0 PMC 바로가기 [Article Type] Article
Therapeutic development by repurposing drugs targeting SARS-CoV-2 spike protein interactions by simulation studiesResearch article Published on 2021-08-012022-10-05 Journal: Saudi Journal of Biological Sciences [Category] 신약개발, [키워드] affected Analysis antiviral drugs binding energy conducted Corona COVID-19 COVID-19 disease deviation docking Doxorubicin drug drugs drugs targeting evaluate Exemestane fluctuation Gatifloxacin gyration host cell Hydrogen bond in silico inhibit Interaction Interpretation MDs molecular interaction Molecular simulation pandemic pathogenic Prevent radius RBD complex reference Research respiratory Respiratory illness RMSD RMSF root SARS-CoV-2 SARS-CoV-2 spike protein Simulation study Spike protein Spread square suggested the SARS-CoV-2 therapeutic molecules transmitted virus spike protein Wuhan, China [DOI] 10.1016/j.sjbs.2021.04.057 [Article Type] Research article
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing studySARS-COV-2 비 구조 단백질 16 : 가상 약물 재생 연구Article Published on 2021-08-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site addition Anti-inflammatory Anti-viral approach approved drugs best binding energy candidate carried clinical trial Compound compounds coronavirus COVID-19 drug drug candidate Drug discovery Drug repurposing effective Effectiveness enzyme Favipiravir FDA approved Drugs Final inhibit inhibiting inhibitor Interaction Maraviroc MD simulation methyltransferase molecular docking molecular dynamics Molecular dynamics simulation non-structural protein nucleoside nucleoside analog other compound other compounds performed Prednisolone Protein raltegravir SARS-CoV-2 selected similarity suggested target targeting Treatment Viral Viral RNA was done [DOI] 10.1080/07391102.2020.1779133 PMC 바로가기 [Article Type] Article
In silico discovery of SARS-CoV-2 main protease inhibitors from the carboline and quinoline databaseShort Communication Published on 2021-07-202022-10-31 Journal: Future Virology [Category] COVID-19, [키워드] binding energy carboline carried database death derivative dPCA in silico inhibitor lowest main protease material MD simulation MM-PBSA molecular protease inhibitors provide SARS-CoV-2 SARS-CoV-2 main protease screened selected the WHO Virtual screening [DOI] 10.2217/fvl-2021-0099 PMC 바로가기 [Article Type] Short Communication
The impact of curcumin derived polyphenols on the structure and flexibility COVID-19 main protease binding pocket: a molecular dynamics simulation studyBiophysics Published on 2021-07-192022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] anti-viral drug antiviral drug baseline bind binding binding affinity binding energy binding pocket can be used caused Compound conducted conformational coronavirus disease COVID-19 develop docking effective Hydrogen bond indicated Interaction interface region Ligand MD simulation molecular Molecular dynamics simulation MPro NAMD occurred pandemic parameter performed protease Protease inhibitor residue SARS-CoV-2 shown stability the binding affinity therapy World Health Organization X-ray crustal structure [DOI] 10.7717/peerj.11590 PMC 바로가기 [Article Type] Biophysics
Anti-HIV reverse transcriptase plant polyphenolic natural products with in silico inhibitory properties on seven non-structural proteins vital in SARS-CoV-2 pathogenesisResearch Published on 2021-07-162022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] accelerated ADME ADMET alkaloid anti-SARS-CoV-2 binding affinity binding energy clinical trials complex Compound compounds COVID-19 COVID-19 vaccine distribution drug-likeness effective exhibited highlight HIV reverse transcriptase in silico in viral inhibitors of SARS-CoV-2 inhibitory investigated involved Ligand mechanism metabolism molecular molecular docking non-structural protein non-structural proteins non-toxic NSP Nsp3 Nsps Pathogenesis Pathways Polyphenolics predicted property Result SARS-CoV-2 SARS-CoV-2 pathogenesis Seven Structure supplementary material terpenoids Toxicity transcriptase Treatment vital role [DOI] 10.1186/s43141-021-00206-2 PMC 바로가기 [Article Type] Research