Design, Microwave-Assisted Synthesis and In Silico Prediction Study of Novel Isoxazole Linked Pyranopyrimidinone Conjugates as New Targets for Searching Potential Anti-SARS-CoV-2 AgentsArticle Published on 2021-10-102022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] agent binding energy binding score classical click chemistry co-crystallized comparable Compound condition conjugate copper catalyst COVID-19 derivative docking score in silicomolecular docking inhibitor Interaction isoxazole Ligand M pro means microwave irradiation moderate N3 inhibitor New NMR novel nucleus Potential predict prediction protease Protein pyranopyrimidinone reference standard SARS-CoV-2 SARS-CoV-2 Mpro inhibitors Structure synthesis target target protease these compound turn was used were used [DOI] 10.3390/molecules26206103 PMC 바로가기 [Article Type] Article
Screening Potential Drugs for COVID-19 Based on Bound Nuclear Norm RegularizationGenetics Published on 2021-10-072022-10-31 Journal: Frontiers in Genetics [Category] COVID-19, [키워드] anti-SARS-CoV-2 association AUC binding energy Bound bounded nuclear norm regularization calculate Complete conducted contribute COVID-19 dataset datasets docking drug drug candidates drugs effective Favipiravir FDA-approved drugs G496 genomic sequence heterogeneous human Angiotensin-converting enzyme K353 mizoribine molecular docking norm Novel coronavirus overlapping Pneumonia Potential predict predicted profile Remdesivir residue ribavirin SARS-CoV-2 SARS-CoV-2 spike protein Screening second similarities similarity small molecule Structure therapeutic strategy Treatment virus virus-drug association [DOI] 10.3389/fgene.2021.749256 PMC 바로가기 [Article Type] Genetics
Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatmentCOVID-19 치료를위한 강력한 승인 약물을 확인하기위한 가상 스크리닝, 분자 역학 및 구조-활성 관계 연구Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] Accuracy active site applied approach approved approved drug approved drugs best binding energy binding energy prediction binding free energy binding site Bromocriptine candidate complexes COVID-19 COVID-19 treatment Cys145 determined by dominant drug drug design Drug screening drugs Ergotamine facilitate FDA FDA approved drug food free energies His41 hydrogen hydrogen bonding hydrophobic hydrophobic interactions identify Interaction MD simulation MD simulations MLR MM/PBSA molecular molecular docking molecular dynamics MPro Multiple linear regression offer Pattern recognition performed predicted Principal component principal component analysis protease Protein Quantitative receptor residues SAR SARS-CoV-2 SARS-CoV-2 main protease selected drug selected drugs Simeprevir similarity stability structural–activity relationship. Tadalafil the SARS-CoV-2 Treatment [DOI] 10.1080/07391102.2020.1794974 PMC 바로가기 [Article Type] Article
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제의 잠재적 억제를 위한 천연 화합물의 분자 도킹 및 역학 연구Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 유전자 메커니즘, [키워드] approaches assist binding binding energy binding mechanism binding modes bioinformatics co-morbidities co-morbidity Compound conformational COVID-19 death docking Docking studies drug candidate effective filtered globe less literature review MD simulation molecular dynamics Molecular dynamics simulation morbidities myricetin pandemic Panic phytochemicals protease protease inhibitors researcher SARS-CoV-2 SARS-CoV-2 main protease scarcity selection process situation Support Treatment Vaccine Variation Virtual screening [DOI] 10.1080/07391102.2020.1796808 PMC 바로가기 [Article Type] Article
Cyanobacterial metabolites as promising drug leads against the M pro and PL pro of SARS-CoV-2: an in silico analysis유망한 약물로서 시아 노 박테리아 대사 산물은 SARS-COV-2의 M Pro 및 PL PRO에 대한 이끌어 낸다 : AN Silico AnalysisArticle Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Analysis antiviral drug antiviral drugs approach binding energy binding pocket carrageenan causative agent Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 cryptophycin cyanobacterial metabolites cylindrospermopsin deoxycylindrospermopsin drug-likeness effective effort exhibited facilitate followed by foundation in silico in silico analysis in vitro in vivo inhibitor inhibitory lack M pro metabolite metabolites MM-PBSA molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations pandemic Papain Papain-like protease Pathologies Physicochemical properties physicochemical property polyprotein present protease Proteases Research research finding respiratory robust SARS-CoV-2 SARS-CoV-2 protease the SARS-CoV-2 Toxicity Treatment Viral viral replication were assessed [DOI] 10.1080/07391102.2020.1794972 PMC 바로가기 [Article Type] Article
Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2SARS-COV-2의 RDRP 및 MPRO를 대상으로 76 처방 항 바이러스 약물의 결합 친화력, 상호 작용 및 구조-활성-관련을 조사Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] active site active sites antiviral drug antiviral drugs applied binding affinity binding energy binding free energy Cobicistat complex contagious coronavirus Coronavirus replication daclatasvir docking drug drugs Ebola effective enzyme free energy generate HCV hepatitis C hepatitis C virus HIV Human Human immunodeficiency virus immunodeficiency virus in vitro in vivo Interaction MM/PBSA molecular molecular docking molecular dynamics MPro outbreak performed Precision predict Principal component principal component analysis protease protein-drug complex protein-drug complexes proteolysis Quantitative quantitative structure-activity relationship. raltegravir RdRP receptor proteins replicase polyproteins researcher RNA RNA dependent RNA polymerase RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 virus selected selected drug selected drugs Simeprevir strong interaction structure activity relationship the binding affinity utility virus [DOI] 10.1080/07391102.2020.1796804 PMC 바로가기 [Article Type] Article
Targeting novel coronavirus SARS-CoV-2 spike protein with phytoconstituents of Momordica charantiaMomordica Charantia의 식물성 분열제를 갖는 소설 코로나 바이러스 SARS-COV-2 스파이크 단백질 표적Research Published on 2021-09-272022-08-31 Journal: Journal of Ovarian Research [Category] SARS, 변종, 치료제, [키워드] active site ADME Affect binding binding affinity binding energy Bitter Bitter melon component Compound COVID-19 docking Docking studies docking study domain drug effort Erythrodiol evaluate hydrophilic hydrophobic hydrophobic interactions identify in-silico infection rate Interaction Melon Momordica Momordica Charantia novel coronavirus SARS-CoV-2 PyMol reduce Result reveal S1 and S2 S1 and S2 domains SARS-CoV-2 SARS-CoV-2 spike protein SARS-CoV-2 viral infection SARS-CoV-2 virus selection pressure Spike protein Spike proteins SPR strong interactions surface plasmon surface plasmon resonance targeting tested the SARS-CoV-2 the SARS-CoV-2 virus the spike protein treat vaccination variant Viral viral infections was used were used [DOI] 10.1186/s13048-021-00872-3 PMC 바로가기 [Article Type] Research
Fluoxetine hydrochloride loaded lipid polymer hybrid nanoparticles showed possible efficiency against SARS-CoV-2 infectionFluoxetine hydrochloride가 탑재된 지질 고분자 하이브리드 나노 입자는 SARS-CoV-2 감염에 대해 가능한 효율성을 보여주었습니다Article Published on 2021-09-252022-09-11 Journal: International journal of pharmaceutics [Category] SARS, 신약개발, [키워드] acute respiratory syndrome coronavirus Affect Anti-inflammatory anticoagulant effects antidepressant Antiviral approach approved drug binding energy cells cellular coronavirus COVID 19 COVID-19 COVID-19 pandemic disease drug Drug repurposing drugs Economy Efficiency encapsulation ENhance fibroblast Fluoxetine Fluoxetine hydrochloride global health Health Human hydrogen Hydrogen bond Interaction Lipid Lipid polymer hybrid lung management molecular docking molecular docking studies Molecular docking study optimization Paroxetine performed Polymer predict protease repurposing respiratory SARS-COV-2 infection SARS-CoV-2 main protease selective Serotonin serotonin reuptake inhibitor severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 SSRIs. suggested therapeutic activity Treatment zeta potential [DOI] 10.1016/j.ijpharm.2021.121023 PMC 바로가기 [Article Type] Article
Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapiesResearch Published on 2021-09-202022-10-30 Journal: Molecular Biomedicine [Category] COVID-19, [키워드] anticancer antiviral drugs Antiviral effect applied approach AutoDock vina binding energy calculate Compound COVID-19 drug drug candidate Drug repurposing identify in vitro in vivo infected patients inhibitor molecular docking molecular dynamics Molecular dynamics simulation other coronaviruses potential therapy proportion RdRP receptor reported Repurposed drug repurposing RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RdRp shown starting point supplementary material tested the SARS-CoV-2 therapy treating COVID-19 Trial tyrosine utility Virtual screening [DOI] 10.1186/s43556-021-00050-3 PMC 바로가기 [Article Type] Research
Repurposing proteases: An in-silico analysis of the binding potential of extracellular fungal proteases with selected viral proteinsResearch article Published on 2021-09-012022-10-05 Journal: Bioresource Technology Reports [Category] 신약개발, [키워드] Analysis Antiviral binding binding energy COVID degrade docking drugs enzyme Enzymes Extracellular fungal identify in-silico infectious agents microbial Penicillium protease Protein repurposing resource selected tap the SARS-CoV-2 virus therapeutic therapeutic agent Viral protein viral spike [DOI] 10.1016/j.biteb.2021.100756 [Article Type] Research article