In silico study of potential anti-SARS cell entry phytoligands from Phlomis aurea : a promising avenue for prophylaxisShort Communication Published on 2021-10-282022-10-31 Journal: Future Virology [Category] COVID-19, [키워드] Phlomis aurea Abstract ACE2 acute lung injury ADME angiotensin-converting enzyme 2 binding candidate cell entry complex COVID-19 drug-likeness host cell in silico in vivo management material molecular docking parameters predicted Prophylactic Prophylaxis protective role public health raised SARS-CoV-2 severity Spike protein urgency virus entry [DOI] 10.2217/fvl-2021-0031 PMC 바로가기 [Article Type] Short Communication
Virtual screening of functional foods and dissecting their roles in modulating gene functions to support post COVID‐19 complicationsOriginal Article Published on 2021-10-222023-06-16 Journal: Journal of food biochemistry [Category] MERS, SARS, [키워드] ADME cardiovascular diseases COVID‐19 diabetes functional food molecular docking network pharmacology post COVID‐19 complications respiratory diseases [DOI] 10.1111/jfbc.13961 PMC 바로가기 [Article Type] Original Article
Preclinical characterization of an intravenous coronavirus 3CL protease inhibitor for the potential treatment of COVID19COVID19의 잠재적인 치료를 위한 정맥 코로나바이러스 3CL 프로테아제 억제제의 전임상 특성화Article Published on 2021-10-182022-09-10 Journal: Nature Communications [Category] MERS, SARS, 변종, 신약개발, 치료제, [키워드] 3CL ADME antiviral activity broad spectrum caused clinical development clinical evaluation Combination coronavirus COVID-19 COVID19 exhibited global pandemic Human human host in vitro in vivo inhibit inhibited inhibiting intravenous mice PF-07304814 Pharmacodynamics pharmacokinetics phosphate Potential treatment Preclinical Preclinical research prodrug protease Protease activity Protease inhibitor Protein Remdesivir safety profile SARS-CoV SARS-CoV-2 SARS-CoV-2 virus selectivity Support sustained targets the SARS-CoV-2 virus Treatment [DOI] 10.1038/s41467-021-26239-2 PMC 바로가기 [Article Type] Article
Virtual Screening on Marine Natural Products for Discovering TMPRSS2 InhibitorsChemistry Published on 2021-10-122022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 ADME angiotensin-converting enzyme 2 applied blocked blockers camostat CAS Cell cellular compounds COVID-19 distribution docking exhibited homology homology model inhibit inhibitor inhibitory inhibitory activity inhibitory effect introduced metabolism MNP molecular docking Molecular modeling natural performed pharmacokinetic priming product SARS-CoV-2 SARS-CoV-2 entry Screening shown Spike protein three-dimensional structure TMPRSS2 transmembrane serine protease Virtual screening virus were used [DOI] 10.3389/fchem.2021.722633 PMC 바로가기 [Article Type] Chemistry
Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation StudyChemistry Published on 2021-10-082022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] 3CL pro ADME Against binding caused Compound condition contagious COVID-19 COVID-19 pandemic disease distribution drug target enzyme evaluated FIVE Free energy calculation high mortality rate inhibition M pro main protease metabolism metabolite metabolites molecular molecular docking Molecular dynamics simulation molecular dynamics simulations molecular interaction natural compounds overcome phytochemical potency protease SARS-CoV-2 screened sesame sesamin Simulation Spread stability Therapeutics these compound treating COVID-19 Treatment viral replication Virtual screening was performed [DOI] 10.3389/fchem.2021.744376 PMC 바로가기 [Article Type] Chemistry
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development자연 발생 파이토케미칼로 코로나19의 SARS-CoV-2 스파이크 단백질 표적화: 약물 개발을 위한 in silico 연구Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] ACE2 ACE2 receptor ACE2 receptors addition ADME Analysis angiotensin Angiotensin-converting enzyme anti-SARS-CoV-2 approved attachment binding binding free energy cascade cell surface receptor class class I fusion protein complex Compound COVID-19 disease drug-likeness engage enzyme FDA Fisetin flavonoids flavonoids and non-flavonoids free energy fusion fusion protein glycoprotein hACE2 HCQ Host host cell host cell surface host cells Hydroxychloroquine in silico indication Infection internalization membrane fusion molecular molecular docking molecular docking studies Molecular docking study molecular dynamics performed phytochemicals pre-fusion provided quercetin receptor Recognition SARS-CoV-2 SARS-CoV-2 spike protein spike spike glycoprotein Spike protein suggested targeting the SARS-CoV-2 tissue tropism transition Trigger viral envelope viral infection virus [DOI] 10.1080/07391102.2020.1796811 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
Polyphenols as alternative treatments of COVID-19Research article Published on 2021-09-202022-10-05 Journal: Computational and Structural Biotechnology Journal [Category] 치료법, 치료제, [키워드] ADME antiviral activities Antiviral treatment approved binding binding affinity Compound conducted COVID-19 docking result drug drug candidate Efficacy effort FDA main protease MD simulation mechanisms natural products outbreak Papain-like protease Petunidin polyphenol polyphenols Remdesivir residue shown target protein treatments for COVID-19 treatments of COVID-19 Virtual screening [DOI] 10.1016/j.csbj.2021.09.022 [Article Type] Research article
Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches잠재적인 TMPRSS2 억제제에 대한 컴퓨터 지원 스크리닝: 약전 모델링, 분자 도킹 및 분자 역학 시뮬레이션 접근법의 조합Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] 치료제, [키워드] active site active sites acute respiratory syndrome ADME analyses approach approaches binding binding affinities binding affinity Chemistry Combination Compound compounds coronavirus COVID-19 docked docking scores drug drugs facilitate feature free energy homology homology modeling Host host cells host protein host proteins identify inhibit inhibitors Interaction molecular docking molecular dynamics Molecular dynamics simulation pharmacophore pharmacophore modeling proliferation residue retrieved SARS-CoV-1 and -2 Serine serine protease stability target tested these compound these compounds TMPRSS2 trajectory transmembrane serine protease virus was used Zinc ZINC database [DOI] 10.1080/07391102.2020.1792346 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