Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19Article Published on 2022-11-072022-11-15 Journal: Journal of molecular modeling [Category] SARS, 신약개발, 치료제, [키워드] ACE-2 adopted Antiviral antiviral activity applied approach binding pocket binding site caffeine Cell Characteristics chemical property Compound COVID-19 COVID-19 pandemic docking domain dosage drug design effective evaluate function impair Interaction Invasion lack mechanism modeling molecular molecular dynamic simulations Neutral nicotinamide potential mechanism Protein pyridoxamine Safe SARS-CoV-2 selected Side effects Structural analysis Structure the SARS-CoV-2 the Spike thiamin Toxicity Vitamin Vitamin B. [DOI] 10.1007/s00894-022-05356-9 PMC 바로가기
Broad Tricyclic Ring Inhibitors Block SARS-CoV-2 Spike Function Required for Viral EntryArticle Published on 2022-10-142022-11-16 Journal: ACS Infectious Diseases [Category] COVID19(2023년), SARS, 변종, [키워드] ACE2 acute respiratory syndrome affected angiotensin-converting enzyme 2 binding binding pocket block blocked broad inhibitor candidate cell-cell fusion cellular circulating SARS-CoV-2 variant Compound conformational change conserved coronavirus Critical Entry inhibitor entry inhibitors entry pathway facilitate function glycoprotein host cell Infection inhibitory effect interfere mode of action plasma membrane receptor Receptor binding domain required Ring SARS-CoV SARS-CoV-1 SARS-CoV-2 SARS-CoV-2 entry SARS-CoV-2 spike selective significantly Small molecules spike Spike. subsequent tested the SARS-CoV-2 these compound Tricyclic Trigger viral entry viral spike [DOI] 10.1021/acsinfecdis.1c00658 PMC 바로가기
Discovery of the Cryptic Sites of SARS-CoV-2 Papain-like Protease and Analysis of Its DruggabilityArticle Published on 2022-09-242022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 치료기술, 치료제, [키워드] activated active sites binding pocket binding site caused changes in conformational change CoV COVID-19 COVID-19 pandemic cryptic pocket cysteine protease develop drug druggability druggability. drugs help induce inhibitor inhibitors MixMD New coronavirus outbreak pandemic Pathogenesis patients physicochemical property PLPro predict probe Probeview promote Protein Research residue Respiratory disease resulting SARS-CoV-2 SARS-CoV-2 PLpro Schrodinger Site solvent target protein TRAPP treat virus was used [DOI] 10.3390/ijms231911265 PMC 바로가기
In silico prediction of SARS-CoV-2 main protease and polymerase inhibitors: 3D-Pharmacophore modellingSARS-CoV-2 주요 프로테아제 및 폴리머라제 억제제의 인 실리코 예측: 3D-Pharmacophore 모델링Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] 3CLpro active site acute respiratory syndrome acute respiratory syndrome coronavirus addition affinity applied approach approved Atazanavir AutoDock binding affinity binding pocket candidate caused chymotrypsin coronavirus COVID-19 determine docking docking study drug effective enzyme hepatitis C hepatitis C virus HIV protease inhibitor identify in silico inhibitors inspiration lowest methodology outbreak overcome pandemic pharmacophore modelling polymerase predict Prevent protease protease 3Clpro. protocol RdRP RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 main protease social distancing stable complex Structure structures suggested Tegobuvir tipranavir Transmission Treatment Vaccine virus [DOI] 10.1080/07391102.2021.1886991 PMC 바로가기 [Article Type] Article
Understanding the genetics of viral drug resistance by integrating clinical data and mining of the scientific literature임상 데이터 통합 및 과학 문헌 마이닝을 통한 바이러스성 약물 내성 유전학 이해Article Published on 2022-08-252022-09-11 Journal: Scientific Reports [Category] B형 간염, SARS, 변종, 치료제, [키워드] Analysis analysis approach article assist binding pocket caused Clinical data clinical study clinically compendium Disulfide disulfide bond drug drug resistance entecavir Evidence genetic mutation genetic mutations genetics Genotype HBV hepatitis B Hepatitis B virus identify information location Mutation mutational hotspot Mutational hotspots mutations Perspective phenotype public health threat PubMed Central robust SARS-CoV-2 understanding viral disease Viral diseases Viral resistance virus viruses [DOI] 10.1038/s41598-022-17746-3 PMC 바로가기 [Article Type] Article
Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics분자 도킹과 물 열역학을 통합하는 잠재적인 SARS-CoV-2 M pro 억제제 식별Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis binding binding pocket caused chemotype Complete complex complexes coronavirus SARS-CoV-2 COVID-19 pandemic crystal structure Docking studies docking study effort flexible free energy globe health emergency high-resolution crystal structure hydrogen identification identify inhibit inhibitor intermolecular hydrogen bond Ligand M pro main protease MD simulation molecular molecular docking molecules protease protein-ligand protocol receptors SARS-CoV-2 SARS-CoV-2 main protease Scientific community scored selected silico studies silico study stability the SARS-CoV-2 thermodynamic water water thermodynamics. X-ray diffraction [DOI] 10.1080/07391102.2020.1867642 PMC 바로가기 [Article Type] Article
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigationSARS-CoV-2 단백질에 대한 유망한 억제 후보로서의 아니소틴 및 아마로젠틴: 전산 조사Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 amarogentin Analysis antiviral activities antiviral activity approach binding energy binding pocket binding pockets candidate Candidates caused Compound coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 drug effective enzyme Extensive feature followed by global public health Host in silico in vitro in vivo inhibitor inhibitors inhibitory Justicia adhatoda limit M pro molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations Ocimum Ocimum sanctum pandemic physicochemical Phytocompounds plant present protease Protein RdRP reported Research research finding researcher RNA-dependent RNA polymerase robust SARS-CoV-2 SARS-CoV-2 protein SARS-CoV-2 proteins SARS-CoV-2 RdRp SARS-CoV-2 spike significantly higher Spike protein Spread Swertia Swertia chirata target therapeutic therapeutic candidates. these compound these compounds Toxicity Viral protein Viral proteins viral replication virus [DOI] 10.1080/07391102.2020.1860133 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 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
Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation Research Published on 2022-06-082022-10-05 Journal: Nature chemical biology [Category] COVID19(2023년), SARS, 치료제, [키워드] Activation airways binding pocket canonical cleaved effort explain feature half-maximal inhibitory concentration host cell identify implicated Infection inhibit inhibitor mechanism membrane fusion nonspecific pathogenesis of SARS-CoV-2 protease Protease inhibitor Protein proteolytic activity provide S1/S2 cleavage site SARS-CoV-2 SARS-CoV-2 S protein serine 2 specificity spike Structure the SARS-CoV-2 TMPRSS2 TMPRSS2 protease viral entry X-ray [DOI] 10.1038/s41589-022-01059-7 [Article Type] Research
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