Bioactive Polyphenolic Compounds Showing Strong Antiviral Activities against Severe Acute Respiratory Syndrome Coronavirus 2Article Published on 2021-06-152022-10-28 Journal: Pathogens [Category] COVID-19, [키워드] activity Antiviral antiviral activity carried clinical study Compound compounds coronavirus 2 COVID-19 Curcumin determine early stage Effectiveness Evidence FDA-approved drug hesperidin Hydroxychloroquine in silico in vitro infections inhibited inhibitors mechanism of action molecular docking Molecular docking study MPro pharmacological protease quercetin receptors respiratory SARS-CoV-2 SARS-CoV-2 Mpro SARS-CoV-2 spike significantly Strong tested therapeutic targeting these compound VERO E6 cells viral infection virucidal virus replication [DOI] 10.3390/pathogens10060758 PMC 바로가기 [Article Type] Article
Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studiesArticle Published on 2021-05-172022-10-30 Journal: Journal of Traditional and Complementary Medicine [Category] COVID-19, [키워드] Abstract antiviral activity binding binding score C. officinalis L. caused clinically co-crystallized co-crystallized N3 inhibitor Compound compounds computational studies Course COVID-19 docking drug drug candidates targeting effective electrostatic interaction electrostatic interactions Health highlight Image inhibiting inhibitor inhibitory activity intrinsic investigated M pro MD simulation molecular molecular docking studies Molecular docking study N3 inhibitor pandemic responsible Result Safe SAR SARS-CoV-2 severity stability the SARS-CoV-2 therapeutic Trajectories Treatment treatment for COVID-19 triterpenes was performed [DOI] 10.1016/j.jtcme.2021.05.001 PMC 바로가기 [Article Type] Article
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 TherapeuticsChemistry Published on 2021-05-102022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome approved drugs average backbone binding binding pocket caused CDOCKER co-crystallized complex Compound compounds computational method coronavirus coronavirus disease COVID-19 COVID-19 therapeutics demonstrated deviation Discovery Studio docking drug Drug repurposing DrugBank DrugBank database effective Hydrogen bond inhibitor MDs Molecular docking study Molecular dynamics simulation Novel coronavirus outbreak PDB pharmacophore pharmacophore modelling Protein pursuit Remdesivir repurposing resulting S-adenosyl methionine SAM SARS-CoV-2 shown target the selected model Therapeutics Treatment was used [DOI] 10.3389/fchem.2021.636362 PMC 바로가기 [Article Type] Chemistry
In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M pro )Article Published on 2021-05-102022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ACE2 acute respiratory syndrome affinity Anti-SARS-CoV-2 Activity antiviral activity binding energy binding mode candidate carried caused China co-crystallized Compound coronavirus COVID-19 disease docking result drug-likeness examined hACE2 Human human ACE2 in silico Interaction Isoflavonoid isoflavonoids Ligand M pro main protease molecular docking Molecular docking study pandemic Physicochemical properties Potential reported SARS-CoV-2 specific treatment targeting Toxicity unique WHO widespread [DOI] 10.3390/molecules26092806 PMC 바로가기 [Article Type] Article
Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular dockingResearch article Published on 2021-05-012022-10-05 Journal: Computational Toxicology [Category] 치료제, [키워드] antiviral activity Antiviral agents candidate complex complexes computational COVID-19 docking drug drug candidate Drug discovery Drug screening example Government infection control Laboratory measure molecular docking Molecular docking study pandemic Proteins Research Screening tested Vanadium [DOI] 10.1016/j.comtox.2021.100157 [Article Type] Research article
Potential influence of Nagella sativa (Black cumin) in reinforcing immune system: A hope to decelerate the COVID-19 pandemic면역 체계 강화에 Nagella sativa(블랙 커민)의 잠재적인 영향: COVID-19 전염병을 늦추기 위한 희망Review Published on 2021-05-012022-08-31 Journal: Phytomedicine : international journal of phytother [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory distress syndrome Anti-inflammatory antioxidant ARDS benefit black Black seed component components coronavirus COVID-19 COVID-19 pandemic COVID-19 patient Critical Cytokines disease severity Effect Evidence FDA approved Drugs human body immune immune modulation immune regulation immune response immune system immunomodulation indicated infected with COVID-19 intensive care intensive care unit modulation molecular molecular docking Molecular docking study Mortality Nagella sativa New coronavirus Nigella Sativa Nigellidine Obstructive pandemic pathophysiology Patient Potential pro-inflammatory cytokine pro-inflammatory cytokines provided respiratory respiratory disorders respiratory distress Respiratory distress syndrome severe cases severity Symptom the disease thymoquinone treat Treatment Vaccine α-hederin α-hederin. [DOI] 10.1016/j.phymed.2020.153277 PMC 바로가기 [Article Type] Review
Cytotoxic T-lymphocyte elicited vaccine against SARS-CoV-2 employing immunoinformatics frameworkArticle Published on 2021-04-072022-10-04 Journal: Scientific Reports [Category] MERS, SARS, 신약개발, [키워드] acute respiratory syndrome Analysis assays binding binding interaction Biophysics caused Computational biology and bioinformatics coronavirus COVID-19 Critical CTL CTL epitope development effective elicit elicited epitope explicit fluctuation global pandemic Healthcare system Host immune regulators immune response immunization immunodominant immunoinformatics immunological parameter in silico in vitro in vivo information linker magnitude membrane memory cell MHC Molecular docking study Molecular dynamics simulation novel coronavirus disease predicted Protein receptors reduced Region residue RMSD robust SARS-CoV-2 SARS-CoV2 spike glycoprotein Strains T-cell TLR2 Vaccine vaccine candidate Variation [DOI] 10.1038/s41598-021-86986-6 PMC 바로가기 [Article Type] Article
Immunoinformatic based identification of cytotoxic T lymphocyte epitopes from the Indian isolate of SARS-CoV-2Article Published on 2021-02-252022-10-29 Journal: Scientific Reports [Category] COVID-19, MERS, [키워드] acute respiratory syndrome analyzed Antigen being catastrophic Computational biology and bioinformatics confirmed case coronavirus country CTL CTL epitope cytotoxic T lymphocyte effective epitope HLA identify immunology India Infection Interaction leukocyte majority Molecular docking study Molecular dynamics simulation pandemic SARS-CoV-2 Sequence conservation the SARS-CoV-2 Vaccine [DOI] 10.1038/s41598-021-83949-9 PMC 바로가기 [Article Type] Article
Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular DockingSARS-CoV-2의 잠재적 약물 표적 단백질의 3D 구조에 대한 통찰력: Cavity Search 및 Molecular Docking의 적용Article Published on 2021-02-012022-09-11 Journal: Molecular informatics [Category] SARS, 신약개발, 치료법, 치료제, [키워드] 3D model 3D models 3D structure 3D Structures analyzed Antiviral compounds antiviral drug antiviral drugs application applied assist candidate caused Cavity Cavity Search characterized COVID-19 COVID-19 pandemic COVID19 develop disease drug drug design effective health problems insight Interaction Ligand Lopinavir LOPINAVIR AND RITONAVIR molecular molecular docking molecular docking studies Molecular docking study PDB pharmacological treatment Potential problem protease Protein protein structures public health Research Ritonavir SARS-CoV 2 SARS-CoV-2 Structure submitted target targets was used [DOI] 10.1002/minf.202000096 PMC 바로가기 [Article Type] Article
Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infectionResearch Published on 2021-01-282022-10-28 Journal: Beni-Suef University Journal of Basic and Applied Sciences [Category] COVID-19, [키워드] acute respiratory illness ADME Analysis antiretroviral drugs binding Cell Compound coronavirus Coronavirus infection death diagnosed diagnostic docking drug drugs effective inhibitor Efficacy GRP78 H-bond highest Host hydrophilicity hydrophobic identify in silico drug design In silico method India Infection inhibit inhibitor Interaction Molecular docking study pandemic performed permeation Physicochemical properties receptor Repurposed drug residue Result Retroviral infection reveal S-protein Safe SARS-COV-2 infection screened Side-effect supplementary material surface receptor Toxicity treated Treatment Virtual screening virus Western Ghats [DOI] 10.1186/s43088-021-00095-x PMC 바로가기 [Article Type] Research