Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening가상 스크리닝을 통한 SARS-CoV-2 주요 프로테아제에 대한 용도 변경 치료제 식별Article Published on 2022-06-302022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3CLpro addition applied binding binding energy carried cause Combination common drug coronavirus disease Coronavirus disease 2019 criteria Critical crystal structure drug effective effective drug effective drugs Efficiency enzyme FDA-approved drug FDA-approved drugs feature FIVE global pandemic HBD IC50 identification in viral inhibit inhibit SARS-CoV-2 inhibitor inhibitors Lapatinib molecular molecular docking molecular dynamics molecular dynamics simulations pandemic performed protease provide residue SAR-CoV-2 SARS-CoV-2 SARS-CoV-2 main protease selected these compounds viral replication Virtual screening [DOI] 10.1371/journal.pone.0269563 PMC 바로가기 [Article Type] Article
Novel Galactopyranoside Esters: Synthesis, Mechanism, In Vitro Antimicrobial Evaluation and Molecular Docking Studies새로운 갈락토피라노사이드 에스테르: 합성, 메커니즘, 시험관 내 항균성 평가 및 분자 도킹 연구Article Published on 2022-06-272022-09-12 Journal: Molecules [Category] COVID19(2023년), MERS, SARS, 진단, [키워드] 6LU7 activity ADMET studies antifungal agents antimicrobial antimicrobial agents antiviral drugs Aspergillus fumigatus binding energy Bioavailability catalyzed conducted distribution drug-likeness dynamics simulation in vitro indicated inhibitor metabolism methyl α-D-galactopyranoside esters molecular molecular docking novel one-step acylation. PDB produced protease reactivity SARS-CoV-2 sequence supported synthesis the SARS-CoV-2 these compound Toxicity [DOI] 10.3390/molecules27134125 PMC 바로가기 [Article Type] Article
Phytochemical Analysis, Antimutagenic and Antiviral Activity of Moringa oleifera L. Leaf Infusion: In Vitro and In Silico StudiesMoringa oleifera L. 잎 주입의 식물화학적 분석, 항돌연변이 및 항바이러스 활성: 시험관 내 및 실리코 연구Article Published on 2022-06-222022-09-11 Journal: Molecules [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] activity Analysis analyzed anti-DNA damage antioxidant Antiviral AutoDock binding energy butylated hydroxytoluene carried chromone Compound COVID-19 Deoxyribonucleic acid determine DIPHENYL DNA DPPH Factor FIVE flavonoid flavonoids free radical gallic acid glucoside IC50 in silico in vitro information infusion inhibit Interaction involved kaempferol kelor. LC-MS leaf Liquid chromatography maintain Malnutrition mass spectrometry molecular docking Moringa Moringa oleifera MPro overcome phytochemical Plasmid positive controls Prevent protease PROTECT quercetin SARS-CoV-2 SARS-CoV-2 main protease silico studies silico study the SARS-CoV-2 treated was measured water [DOI] 10.3390/molecules27134017 PMC 바로가기 [Article Type] Article
In vitro study on efficacy of PHELA, an African traditional drug against SARS-CoV-2 Research Published on 2022-06-192022-10-05 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 비임상, 치료제, [키워드] ACE2 African angiotensin-converting enzyme 2 apparition approved average binding energy Clerodendrum Combination Compound Concentration coronavirus COVID-19 docking study Efficacy exotic Gladiolus highest affinity IC50 in silico in vitro Infection Interaction investigated MERS-CoV infection other compound pathogenic plant Protein Proteins receptor SARS-CoV SARS-CoV infection SARS-CoV-2 therapeutic therapy for COVID-19 vaccinated individual Vaccine vaccine candidate [DOI] 10.1038/s41598-022-13599-y [Article Type] Research
In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2SARS-CoV-2에 대한 해조류의 해양 알데히드 유도체의 실리코 가상 스크리닝Article Published on 2022-06-162022-09-11 Journal: Marine Drugs [Category] COVID19(2023년), SARS, 치료제, [키워드] 3-hydroxybenzaldehyde 3,4-dihydroxybenzaldehyde 4-hydroxybenzaldehyde 6LU7 Absorption acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition aldehyde aldehyde derivatives Algorithm Analysis analyzed binding energy caused clinical trials Compound Computer simulation coronavirus coronavirus disease Coronavirus disease 2019 derivative derivatives disease distribution docking excretion exhibited global pandemic Health hepatotoxicity hydroxybenzaldehyde in silico indicated inhibitor Interaction metabolism molecular docking non-toxic outbreak PDB predicted protease Protein Data Bank protocol SARS-CoV-2 Screening seaweed severe acute respiratory syndrome Coronavirus therapeutic compound Therapeutic compounds these compound these compounds Toxicity Virtual screening [DOI] 10.3390/md20060399 PMC 바로가기 [Article Type] Article
Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (M pro) inhibitorsSARS-CoV-2 주요 프로테아제(M pro) 억제제에 대한 전향적 납 지지체로서의 알로에 유래 천연물 식별Article Published on 2022-06-152022-09-11 Journal: Bioorganic & medicinal chemistry letters [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 3CL(pro) active site Aloe aloeresin D. Aloesin Analysis Antiviral approval binding energy catalytic caused Compound COVID-19 pandemic death demonstrated dose response curve dose response curves drug target effort enzyme FIVE Follow-up HCV Hill HIV identification identify in vitro Infection inhibitor inhibitors kinetic knowledge M pro M(pro) molecular molecular docking studies Molecular docking study natural natural products new SARS-CoV-2 offer protease Protease inhibitor protease inhibitors retrieved SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 variants screened small molecule structure-function TCID Therapies vaccination variants viruses [DOI] 10.1016/j.bmcl.2022.128732 PMC 바로가기 [Article Type] Article
Glucocorticoids Bind to SARS-CoV-2 S1 at Multiple Sites Causing Cooperative Inhibition of SARS-CoV-2 S1 Interaction With ACE2글루코코르티코이드는 여러 부위에서 SARS-CoV-2 S1에 결합하여 ACE2와 SARS-CoV-2 S1 상호작용을 협력적으로 억제합니다Article Published on 2022-06-152022-09-11 Journal: Frontiers in Immunology [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] ACE2 ACE2 (angiotensin converting enzyme 2) Affect Analysis angiotensin angiotensin converting enzyme angiotensin converting enzyme 2 anti-SARS-CoV-2 Asymptomatic Beta bind binding binding energy binding pocket binding pockets biochemical biochemically catalytic activity causing cellular receptor chimeric conformational state contributed Cooperative coronavirus cortisol COVID COVID-19 patients Delta Dexamethasone disrupt E484K enzyme Glucocorticoids indicated inhibition Innate immunity Interaction K417N Limited mass spectrometry mechanism Mild molecular molecular dynamics monoclonal antibody Multiple mutant mutated N501Y omicron Omicron variants Protein Receptor binding domain reduce mortality SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 S1 SARS-CoV-2 spike Site variant without affecting [DOI] 10.3389/fimmu.2022.906687 PMC 바로가기 [Article Type] Article
Potential of antiviral peptide-based SARS-CoV-2 inactivators to combat COVID-19COVID-19 퇴치를 위한 항바이러스 펩티드 기반 SARS-CoV-2 불활성화제의 가능성Article Published on 2022-06-032022-09-11 Journal: PLoS ONE [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 alteration angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 anti-SARS-CoV-2 Antiviral antiviral drug antiviral drugs antiviral therapeutics appearance binding binding energy can be used Candidates caused Cell cells complexes conformational change conformational changes coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 effective Effectiveness enzyme evidenced experiment geometric host cells host receptor hydrogen Hydrogen bond hydrogen bonds hydrophobic hydrophobic interactions identify inactivation increase in induce infecting Infectious disease lack membrane fusion molecular molecular dynamics MOST non-toxic peptide peptide-based peptides permeability Potential Protein SARS-CoV-2 SARS-CoV-2 spike protein severe acute respiratory syndrome Coronavirus solvent Spike protein stability surface area target the spike protein Therapies Treatment Vaccine variant viral cell Virtual screening virus water [DOI] 10.1371/journal.pone.0268919 PMC 바로가기 [Article Type] Article
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitorSARS-CoV-2 주요 프로테아제 억제제로서의 보티옥세틴 유도체의 설계, 합성 및 도킹 연구Article Published on 2022-06-012022-09-11 Journal: Daru : journal of Faculty of Pharmacy, Tehran Univ [Category] COVID19(2023년), SARS, 치료제, [키워드] Amino acid amino acid residue analyzed anti-depressant approved aryl benzyl binding efficiency binding energy binding pocket Carbamate COVID-19 COVID-19 treatment derivative docking score docking scores docking study drug Efficacy EUA in vitro inhibitor Interaction M pro main protease N-terminal predicted protease Remdesivir reported SARS-CoV-2 SARS-CoV-2 main protease Treatment vortioxetine Vortioxetine. [DOI] 10.1007/s40199-022-00441-z PMC 바로가기 [Article Type] Article
Multitarget in silico studies of Ocimum menthiifolium, family Lamiaceae against SARS-CoV-2 supported by molecular dynamics simulation분자 역학 시뮬레이션으로 지원되는 SARS-CoV-2에 대한 꿀풀과 Ocimum menthiifolium의 다중 표적 in silico 연구Article Published on 2022-06-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] 3CLpro acute respiratory syndrome anti-SARS-CoV-2 apigenin approved binding binding affinity binding energy binding interaction butanol can be used cause chose complex complexes Compound coronavirus COVID-2 docking results drug drugs targeting flavonoids high stability human coronavirus in silico indicated inquiry investigated M pro metabolic metabolomics molecular molecular docking molecular dynamics Molecular dynamics simulation Ocimum Ocimum menthiifolium other compound other compounds public health reported SAM SARS-CoV-1 SARS-CoV-2 Severe acute respiratory syndrome Spread stability structure-based design suggested supported targets these viruses Vaccine virulent virus [DOI] 10.1080/07391102.2020.1852964 PMC 바로가기 [Article Type] Article