Remdesivir, Molnupiravir and Nirmatrelvir remain active against SARS-CoV-2 Omicron and other variants of concernRemdesivir, Molnupiravir 및 Nirmatrelvir는 SARS-Cov-2 Omicron 및 기타 변형에 대해 계속 활성화되어 있습니다.Article Published on 2022-02-012022-09-10 Journal: Antiviral Research [Category] 변종, 치료제, [키워드] active against Alpha Antiviral antiviral activity antivirals Beta Cell Compound conserved Delta delta variant Delta variants determined by EIDD-1931 FIVE Gamma GFP GS-441524 high-content imaging Highlights in vitro Infection molnupiravir MPro Nirmatrelvir nucleoside observation omicron other variant parent nucleoside Post-infection protease Protease inhibitor Remdesivir RNA polymerase SARS-CoV-2 SARS-CoV-2 variant SARS-CoV-2 variants SARS-CoV2 serial dilution serial dilutions susceptible target gene Target genes target protein target proteins variants variants of concern Viral Viral RNA virus VoC was determined [DOI] 10.1016/j.antiviral.2022.105252 PMC 바로가기 [Article Type] Article
Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulationsChemistry Published on 2022-01-262022-10-28 Journal: Royal Society Open Science [Category] COVID-19, [키워드] Accuracy Analysis approach ASN142 binding binding affinity correlation coefficient demonstrated experiment free energy Glu166 Gly143 inhibitor Interaction Leu141 Ligand linear mechanism MPro not differ pathway residue SARS-CoV-2 Mpro Small molecule inhibitors SMD Substitution the SARS-CoV-2 umbrella sampling unbinding pathway [DOI] 10.1098/rsos.211480 PMC 바로가기 [Article Type] Chemistry
Antiviral Effects of Artemisinin and Its Derivatives against SARS-CoV-2 Main Protease: Computational Evidences and Interactions with ACE2 Allelic VariantsArticle Published on 2022-01-222022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] ACE2 ACE2 allelic variants acute respiratory syndrome allelic variant allelic variants antiviral activity Artemisinin binding affinity binding interactions Bioavailability complex Compound computational approach coronavirus coronavirus disease COVID-19 Cys145 dependent on derivative drug-likeness Effect enzyme evaluate explain Fighting Frame Hydrogen bond in silico Infection inhibit Interaction investigated main protease (Mpro) manifested molecular molecular dynamics MPro outlined pharmacokinetic protease recent reported Research residue SARS-CoV-2 SARS-COV-2 infection selected Spike protein stability the SARS-CoV-2 trajectory was recorded [DOI] 10.3390/ph15020129 PMC 바로가기 [Article Type] Article
Colorimetric and Electrochemical Methods for the Detection of SARS-CoV-2 Main Protease by Peptide-Triggered Assembly of Gold NanoparticlesArticle Published on 2022-01-182022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] acute respiratory syndrome aggregation Analysis antiviral drug antiviral drugs assembly AuNP cleavage colorimetry coronavirus detection Detection limit effective electrical Electrochemical impedance spectroscopy electrostatic interactions gold Gold nanoparticles induce inhibited inhibitor MPro nanoparticle optical peptide protease SARS-CoV-2 SARS-CoV-2 main protease serum samples suggested target [DOI] 10.3390/molecules27030615 PMC 바로가기 [Article Type] Article
Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro proteaseResearch Article Published on 2022-01-112022-10-28 Journal: PLoS ONE [Category] COVID-19, [키워드] addition Anticoagulant apixaban betrixaban binding binding affinity disease examined in silico inhibit SARS-CoV-2 inhibitor M pro MPro patients with COVID-19 protease rivaroxaban the SARS-CoV-2 therapeutic effect thermophoresis [DOI] 10.1371/journal.pone.0262482 PMC 바로가기 [Article Type] Research Article
In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19Article Published on 2022-01-062022-10-28 Journal: Pharmaceutics [Category] COVID-19, [키워드] 2-deoxy-D-glucose 2-deoxyglucose Analysis binding binding energy calculated cancer cell cell death cells combat Controller COVID-19 D-glucose Density functional theory calculations Deprivation drug effective Effectiveness electron density Emergency use fructose-6-phosphate Glucose-6-phosphate Hydrogen bond India Infection information inhibit inhibitor intervene investigated lack main protease of SARS-CoV-2 MD simulation metabolism molecular molecular docking molecular dynamics simulations MPro nCoV Novel coronavirus occur occurred parameter Patient phosphorylated protease reported resulting RMSD RMSF SARS-CoV-2 second wave shaking the binding affinity trajectory viral infection was performed Wuhan, China [DOI] 10.3390/pharmaceutics14010135 PMC 바로가기 [Article Type] Article
Coronavirus Infection-Associated Cell Death Signaling and Potential Therapeutic Targets코로나바이러스 감염 관련 세포 사멸 신호 및 잠재적 치료 표적Review Published on 2021-12-092022-09-10 Journal: Molecules [Category] SARS, 치료제, [키워드] (RdRp 3CLpro ACE2 acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 amplification angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 anti-apoptotic Anti-inflammatory antiviral properties Apoptosis assembly autophagy BCL-2 can be used caused celastrol cell death cell death pathways Chloroquine chloroquine/hydroxychloroquine Compound coronavirus CoV infection COVID-19 COVID-19 treatment Critical Curcumin cysteine Cytokines death deaths Effect Efficacy enzyme expression FIVE flavonoids Frame group Helicase host cell Hydroxychloroquine induce Infection Inflammation inhibiting inhibitor Inhibitory effects interactions involved L-cysteine life cycle mechanism mitigate modify molecular target molecules MPro name natural natural compounds necroptosis NF-κB NF-κB signaling NLRP3 inflammasome non-structural protein nonstructural protein 1 nsp1 Nsp12 occurred Open reading frame ORF7a outcomes Papain play roles PLPro Potential progression proliferation promote Propagation protease Protein proteinase pyroptosis RdRP Regulated cell death Replication responsible RNA RNA dependent RNA polymerase RNA polymerase SARS-CoV infection SARS-CoV-2 SARS-CoV-2-infected patients Serine serine 2 severe acute respiratory syndrome Coronavirus Signaling small molecule specific inhibitor spike Spike protein survival target targeted therapy the disease therapeutic targeting TMPRSS2 TNF transmembrane transmembrane protease serine 2 Treatment variety Viral viral entry viral infection viral life cycle virions XIAP yielding [DOI] 10.3390/molecules26247459 PMC 바로가기 [Article Type] Review
Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs DesignSARS-COV-2의 주요 프로테아제 (MPRO)에 대한 HIV 프로테아제 억제제의 계산 시뮬레이션 : COVID-19 약물 설계에 대한 시사점Article Published on 2021-12-052022-08-31 Journal: Molecules [Category] 신약개발, 치료제, [키워드] amino acids Analysis anti-SARS-CoV-2 antiviral drug applied aromatic ring binding affinities binding affinity catalytic coronavirus disease Coronavirus disease 2019 COVID-19 darunavir docking Donor drug drug target experiment His41 HIV HIV protease inhibitor HIV-1 protease inhibitor homologous hydrogen Hydrogen bond hydrophobic inhibiting inhibitors inhibitory effect Inhibitory effects Interaction key amino acid Lopinavir LPV main protease (Mpro) mechanism mechanism of action molecular molecular dynamics molecular dynamics (MD) simulation MPro nelfinavir nonspecific pharmacophore protease Replication replication of SARS-CoV-2 residue ribavirin RTV SARS-CoV SARS-CoV-2 SARS-CoV-2 Mpro Simulation Treatment treatment of COVID-19 [DOI] 10.3390/molecules26237385 PMC 바로가기 [Article Type] Article
Development of a simple and miniaturized sandwich-like fluorescence polarization assay for rapid screening of SARS-CoV-2 main protease inhibitorsMethodology Published on 2021-12-052022-11-01 Journal: Cell & Bioscience [Category] COVID-19, [키워드] 3CL protease inhibitor acute respiratory syndrome Analysis antiviral agent approved BAS catalytic site caused Chinese traditional medicine conserved coronavirus coronavirus disease COVID-19 COVID-19 patients develop development Dieckol docking Ecklonia cava enzyme evaluated exhibited Fluorescence polarization genomic RNA high affinity High-throughput screening highest identify in viral in vitro inhibitor Interaction Main protease inhibitor MPro pandemic polyprotein predicted protease Proteases Replication Result SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro selective SPR Spread therapeutic agent therapeutic target Treatment [DOI] 10.1186/s13578-021-00720-3 PMC 바로가기 [Article Type] Methodology
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations딥 러닝, 도킹 및 분자 역학 시뮬레이션을 사용하여 SARS-CoV-2 치료에서 새로운 프로테아제 억제제 후보의 새로운 설계Article Published on 2021-12-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 치료제, [키워드] Analysis antiviral drugs AutoDock AutoDock vina binding binding affinities binding affinity binding site candidate clinical trial Compound Critical Cys145 deep deep learning deviation docking docking result docking results Efficacy fluctuation free energy Free energy calculation hydrogen Hydrogen bond identify in-silico In-vitro inhibiting inhibitor Interaction ligands main protease MET molecular molecular docking molecular dynamic simulation molecular dynamics MPro network predicted protease Protease inhibitor Proteases required residues resulting RMSD RMSF root Root-mean-square deviation SARS-CoV-2 SARS-CoV-2 main protease selected statistical analyses statistical analysis strong interaction Support the SARS-CoV-2 transfer Treatment were used [DOI] 10.1016/j.compbiomed.2021.104967 PMC 바로가기 [Article Type] Article