Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymesCOVID-19 관련 주요 효소에 대한 잠재적 후보로서 새로운 커큐민 유도체의 설계 및 다양한 in silico 연구Article Published on 2022-06-012022-09-11 Journal: Computational biology and chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro acute respiratory syndrome ADME Analysis Anti-inflammatory antioxidant Antiviral antiviral drug antiviral drugs Area binding binding score candidate caused Combination contagious contagious disease coronavirus coronavirus disease Coronaviruses COVID-19 Curcumin derivative disease docking drug drug design drugs Effectiveness enzyme Enzymes expected in silico inhibitor inhibitors Ligand MD simulation MD simulations Mechanics MM-PBSA molecular molecular docking studies Molecular dynamic Molecular mechanics Novel coronavirus novel coronavirus disease Nsp15 Nsp7 patients performed pharmacokinetic PLPro Protein protein complex residue Safe SARS-CoV-2 SARS-CoV-2 virus Severe acute respiratory syndrome shown Simulation spike surface surface area the SARS-CoV-2 virus therapeutic Toxicity was determined [DOI] 10.1016/j.compbiolchem.2022.107657 PMC 바로가기 [Article Type] Article
Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 InhibitorsArticle Published on 2022-03-072022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ACE2 acute lung injury acute respiratory syndrome ADME Angiotensin-converting enzyme binding affinity binding mode calculated Chemical Compound conditions coronavirus coronavirus disease COVID-19 database diabetes disease Diseases Drug discovery drug target drug-likeness evaluate function Glide Health host cell host receptor inhibition activity inhibitor inhibitors Interaction Ligand modulation molecular Molecular dynamics simulation multifunctional protein natural natural products outbreak ovarian cancer performed Potential predicted Prevent Protein RAS Receptor binding domain Result S-protein SARS-CoV-2 Screening TargetMol the SARS-CoV-2 Virtual screening virus [DOI] 10.3390/molecules27051740 PMC 바로가기 [Article Type] Article
Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico studyArticle Published on 2022-03-012023-07-05 Journal: Journal of biomolecular structure & dynamics [Category] SARS, [키워드] ADME COVID-19 drug main protease MMGBSA molecular docking Molecular dynamic RNA polymerase SARS-CoV-2 spike glycoprotein turmeric [DOI] 10.1080/07391102.2020.1835719
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
Apigenin analogues as SARS-CoV-2 main protease inhibitors: In-silico screening approachSARS-CoV-2 주요 프로테아제 억제제로서의 아피게닌 유사체: 인-실리코 스크리닝 접근법Article Published on 2022-02-012022-09-11 Journal: Bioengineered [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] ADME analogue analogues anti-SARS-CoV-2 Antiviral apigenin apigenin analogues approach binding binding energy boceprevir Characteristics COVID-19 docking Drug discovery drug target evaluated exhibit glucoside hydrogen hydrogen bonds hydrophobic hydrophobic interactions indicated inhibitor inhibitors Interaction M pro molecular docking parameter protease residue residues SARS-CoV SARS-CoV-2 SARS-CoV-2 main protease sequence Sequence alignment sequence homology sequence identity Spread Treatment variant [DOI] 10.1080/21655979.2022.2027181 PMC 바로가기 [Article Type] Article
Discovery of Highly Potent Fusion Inhibitors with Potential Pan-Coronavirus Activity That Effectively Inhibit Major COVID-19 Variants of Concern (VOCs) in Pseudovirus-Based AssaysArticle Published on 2021-12-312022-10-28 Journal: Viruses [Category] COVID-19, SARS, [키워드] activities activity acute respiratory syndrome ADME African Analysis B.1.1.7 B.1.351 B.1.617.2 bind Candidates Compound concern coronavirus COVID-19 Cytopathic effect delta variant demonstrated distribution facilitate fusion fusion inhibitor half-maximal inhibitory concentration in vivo India inhibited inhibitor inhibitors inhibitory lowest Major MERS-CoV metabolism Middle East Middle East respiratory syndrome (MERS) oral bioavailability pan-coronavirus potent Potential prefusion prevented respiratory syndrome coronavirus SARS-CoV SARS-CoV-2 SARS-CoV-2 spike protein Severe acute respiratory syndrome (SARS) small molecule South SPR surface plasmon resonance trimer variant variants of concern VOCs [DOI] 10.3390/v14010069 PMC 바로가기 [Article Type] Article
New chalcone derivatives as effective against SARS-CoV-2 agentSARS-CoV-2 제제에 효과적인 새로운 칼콘 유도체Article Published on 2021-12-012022-09-11 Journal: International journal of clinical practice [Category] SARS, 치료제, [키워드] activity acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 ADME Analysis Angelica antiviral activities antiviral activity antiviral drug binding affinity carried chalcone Compound compounds Concentration coronavirus Cycling derivative Determination dose drug candidates drugs effective eight facilitate flavonoid flavonoids identify inhibit inhibiting inhibitor New protease Proteases quercetin RNA polymerase RNA-dependent RNA polymerase RT-PCR SARS-CoV SARS-CoV-2 severe acute respiratory syndrome Coronavirus targets threshold Viral RNA viral RNA-dependent RNA polymerase Virtual screening [DOI] 10.1111/ijcp.14846 PMC 바로가기 [Article Type] Article
Antiviral activity of amides and carboxamides of quinolizidine alkaloid (-)-cytisine against human influenza virus A (H1N1) and parainfluenza virus type 3Article Published on 2021-11-012023-06-23 Journal: Natural Product Research [Category] 신종인플루엔자, [키워드] (−)-Cytisine ADME HEK293 Influenza virus molecular docking parainfluenza virus ureas. [DOI] 10.1080/14786419.2019.1696791
In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2Article Published on 2021-11-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] ADME ADME/T ADP Analysis approach binding binding free energy caused combination therapy Compound coronavirus 2 coumarin COVID-19 COVID-19 infection derivative develop docked docking docking result docking score drug Drug repurposing drug-likeness endoribonuclease enzyme FIVE help identification IMPROVE in silico information inhibitor inhibitory activity Ligand LLC MD simulation molecular pandemic performed protease Protein provide radius of gyration receptor receptor protein respiratory RMSD SARS CoV-2 SARS-CoV-2 Seven stability therapy Treatment USA Virtual screening virus was performed were used WHO [DOI] 10.1080/07391102.2020.1808075 PMC 바로가기 [Article Type] Article
Repurposing the inhibitors of COVID-19 key proteins through molecular docking approachResearch article Published on 2021-11-012022-10-05 Journal: Process Biochemistry [Category] 신약개발, [키워드] active site acute respiratory syndrome ADME Adsorption approach Benazepril binding affinity can be used coronavirus COVID-19 distribution docking drug Drug suitability drug targets drugs targeting effective evaluate evaluated Health identify in viral inhibitor involved metabolism Moexipril molecular molecular docking MPro non-toxic potential therapeutic agent predict protease Protein RdRP Replication repurposing RNA virus RNA-dependent RNA polymerase spike glycoprotein structural proteins survival therapeutic therapeutic targets Trandolapril Treatment virus was used [DOI] 10.1016/j.procbio.2021.08.015 [Article Type] Research article