Drug targeting Nsp1-ribosomal complex shows antiviral activity against SARS-CoV-2Nsp1-리보솜 복합체를 표적으로 하는 약물은 SARS-CoV-2에 대한 항바이러스 활성을 나타냅니다Article Published on 2022-03-242022-09-11 Journal: eLife [Category] SARS, 치료제, [키워드] 40S ACE2 antiviral activity appear bind binding affinity binding energy block C-terminal can be used cells complex demonstrated drug Drug administration expressing expression firefly luciferase food form HEK cell help Host host protein immune function in silico in vitro inhibitor inhibitory effect linker Medicine Montelukast MONTELUKAST SODIUM mRNA N-terminal domain non-structural protein nsp1 reduced reporter reporter gene ribosomal subunit ribosome SARS-CoV-2 SARS-COV-2 infection screened sodium sodium hydrate stable complex suppresse Therapeutics translation Vero-E6 cells viral replication viruses [DOI] 10.7554/eLife.74877 PMC 바로가기 [Article Type] Article
Fullerenes against COVID-19: Repurposing C 60 and C 70 to Clog the Active Site of SARS-CoV-2 ProteaseCOVID-19에 대한 풀러렌: SARS-CoV-2 프로테아제의 활성 부위를 막기 위해 C 60 및 C 70 용도 변경Article Published on 2022-03-162022-09-11 Journal: Molecules [Category] SARS, 변종, 신약개발, [키워드] active site Amino acid amino acids Antiviral agents aspecific assist binding binding energy binding pocket C60 C70 carbon catalytic dyad Clog complement Computational chemistry COVID-19 docking drug Drug repurposing effective electrostatic Fullerene inhibitor inhibitors interactions M pro masitinib MM-GBSA molecular molecular dynamics MPro Mutation nanobio interface. protease Protein protonation state repurposing SARS-CoV-2 SARS-CoV-2 protease SARS-CoV-2 virus shown Site the disease the SARS-CoV-2 the SARS-CoV-2 virus Treatment Vaccines variant [DOI] 10.3390/molecules27061916 PMC 바로가기 [Article Type] Article
In silico discovery of 3 novel quercetin derivatives against papain-like protease, spike protein, and 3C-like protease of SARS-CoV-2Research Published on 2022-03-092022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] 3CLpro Analysis Anti-inflammatory antioxidant Antiviral antiviral activity antiviral drug AutoDock binding binding affinity binding energy complexes Compound conducted Coordinate coordinates coronavirus COVID-19 disease database derivative docking domain drug-likeness Efficacy evaluate filtered highest highest binding affinity identify immune Immunity immunomodulatory Interaction Kyoto Ligand modulated modulation molecular docking normal normal mode analysis Papain-like protease pathway physical PLPro positive predicted protease Protein protein-ligand Proteins quercetin quercetin derivatives Remdesivir reported responsible Result SARS-CoV-2 scored Simulation study Spike protein stability Standard target was done was performed was used were recorded [DOI] 10.1186/s43141-022-00314-7 PMC 바로가기 [Article Type] Research
Plant-Derived Antiviral Compounds as Potential Entry Inhibitors against Spike Protein of SARS-CoV-2 Wild-Type and Delta Variant: An Integrative in SilicoApproachSARS-CoV-2 야생형 및 델타 변이체의 스파이크 단백질에 대한 잠재적 진입 억제제로서의 식물 유래 항바이러스 화합물: SilicoApproach의 통합Article Published on 2022-03-082022-09-11 Journal: Molecules [Category] SARS, 변종, 신약개발, 진단, 치료제, [키워드] antagonists Antiviral Antiviral agents antiviral drug antiviral drugs approach approaches binding affinities binding affinity binding energy binding free energies binding free energy binding interaction carried complexes Compound compounds controls Corilagin country COVID-19 COVID-19 infection Delta delta variant develop docking Efficacy exhibited experimental validation explained FIVE free energies glycoprotein greater H-bonds hydrogen hydrophobic interaction hydrophobic interactions Hypericin in silico India lead Ligand ligands Lupeol molecular molecular docking molecular dynamics molecular dynamics and simulations Molecular modeling mutated phytochemical compounds plant compound Potential Protein Research resulting RMSD RMSF S protein SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 variant second wave selected several variant several variants spike spike glycoprotein Spike protein stability target proteins therapeutic intervention Transmissibility Vaccine Virtual screening virulence was performed while wild-type wild-type SARS-CoV-2 [DOI] 10.3390/molecules27061773 PMC 바로가기 [Article Type] Article
Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main ProteaseArticle Published on 2022-03-012022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] Artemisia commutata addition ADMET applied being binding binding energy carried co-crystallized complex conducted Covid-19 main protease DFT eight enzyme flavonoid in silico indicated Jusanin Ligand M pro metabolite molecular molecular docking Molecular docking study molecular dynamic simulations Molecular dynamics simulation molecular similarity New new flavonoid NMR PDB Potential Proteins SARS-CoV-2 SARS-CoV-2 main protease Seven similarity the SARS-CoV-2 Toxicity [DOI] 10.3390/molecules27051636 PMC 바로가기 [Article Type] Article
Ligand-based quantitative structural assessments of SARS-CoV-2 3CLpro inhibitors: An analysis in light of structure-based multi-molecular modeling evidencesResearch article Published on 2022-03-012022-10-05 Journal: Journal of Molecular Structure [Category] 신약개발, [키워드] 3CLpro accelerate Analysis ANN applied assessment binding energy binding mode conducted COVID-19 drug candidate Drug discovery effective Evidence functions group HQSAR hydroxy identify inhibitors inhibitory linear molecular molecular docking parameter physicochemical predict QSAR Quantitative Remdesivir Repurposed drug Repurposed drugs required researchers ribavirin SARS-CoV-2 SARS-CoV-2 3CLpro SVM Treatment [DOI] 10.1016/j.molstruc.2021.132041 [Article Type] Research article
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoproteinSARS-COV-2 스파이크 당 단백질의 잠재적 억제제에 대한 약물 데이터 뱅크의 고 처리량 가상 스크리닝Article Published on 2022-03-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] ACE2 ADME approved best binding binding energy C terminal caused chidamide complexes Compound COVID-19 docking domain ebastine effort FDA approved drug flexible in silico Approach indacaterol individual inhibitors of SARS-CoV-2 interact Interaction interactions investigated Ligand MD simulation MD simulations molecular molecular dynamics Novel coronavirus performed potential inhibitors protein-ligand protein-ligand interaction recorded regorafenib SARS-CoV-2 silodosin SMD spike glycoprotein Spread stability Steered molecular dynamics subunit target tasosartan the RBD treat Viral viral RBD viral S viral S protein viral spike Virtual screening virus [DOI] 10.1080/07391102.2020.1835721 PMC 바로가기 [Article Type] Article
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds인도 약용 식물 유래 항바이러스 화합물에 의한 SARS-CoV2 주요 프로테아제 억제를 위한 구조적 기초Article Published on 2022-03-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] Antiviral Antiviral compound Antiviral compounds approach article atomic binding energy biochemical caused complexes disease Diseases docking score drug design Emergency experiment FIVE globe healthcare Human Hypericin Infectious diseases inhibitor main protease mechanism medicinal plants molecular docking molecular docking and dynamics. molecular dynamics Molecular dynamics simulation Novel coronavirus other infectious diseases outbreak performed plant Prevent protease protein-ligand reported SARS-CoV2 SARS-CoV2 main protease Screen screened shown stability [DOI] 10.1080/07391102.2020.1834457 PMC 바로가기 [Article Type] Article
Co-circulation of two SARS-CoV-2 variant strains within imported pet hamsters in Hong Kong홍콩에서 수입된 애완용 햄스터 내에서 두 개의 SARS-CoV-2 변종 균주의 공동 순환Coronaviruses Published on 2022-02-272022-09-10 Journal: Emerging Microbes & Infections [Category] COVID19(2023년), SARS, 변종, 진단, [키워드] adaptive animal animals aviation binding energy can not coronavirus COVID-19 Delta delta variant epidemiologically Europe European hamster hamsters Hong Kong Human human ACE2 interspecies molecular docking Netherland Netherlands outbreak Outbreaks Patient phylogenetically positive Prevent RBD reported respiratory Respiratory Coronavirus risk SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 variant SARS-CoV-2 variants severe acute respiratory coronavirus spike mutation spike receptor-binding domain spike variant spike variants strain Strains subsequent suggested susceptible Testing these viruses Transmission triggered variant virus viruses warehouse while zoonosis [DOI] 10.1080/22221751.2022.2040922 PMC 바로가기 [Article Type] Coronaviruses
Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein–Ligand InteractionsArticle Published on 2022-02-212022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, COVID19(2023년), SARS, [키워드] 3CL accumulating acute respiratory syndrome anti-SARS-CoV-2 Antiviral assays binding energy breakthrough infections catalytic dyad cellular conserved coronavirus coronavirus disease covalent inhibitor drug candidate drug design dyad Efficacy effort etiological agent examined exhibited FIVE High-resolution histidine inhibitor inhibitors inhibitory Medicines molecular dynamics simulations molecule design Pro protease residue SARS-CoV-2 significantly structures Vaccine development Viral load viral replications [DOI] 10.3390/ijms23042392 PMC 바로가기 [Article Type] Article