Chemical composition and pharmacological mechanism of ephedra-glycyrrhiza drug pair against coronavirus disease 2019 (COVID-19)코로나바이러스 질병 2019(COVID-19)에 대한 마황-글리시리자 약물 쌍의 화학 성분 및 약리학적 메커니즘Research Paper Published on 2021-02-282022-08-31 Journal: Aging (Albany NY) [Category] MERS, 진단, 치료제, [키워드] 3CLpro ACE2 ALB Analysis analyzed angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme 2 antiviral effects approach blood circulation CAMP Chemical chemokine chemokine signaling pathways complex Compound coronavirus disease COVID-19 demonstrated digestive digestive system Diseases docking result Effectiveness enrichment analysis ephedra flexibility FOS glycyrrhiza high correlation IL2 immune regulation Jak-STAT molecular docking molecular dynamics Molecular dynamics simulation MPro network pharmacology organ pathway Pathway analysis Pathways pharmacological mechanism PI3K PI3K-Akt signaling Prevention and control protease PTGS2 respiratory S protein Spike protein stability Statistics target targets TCM the spike protein these compound these compounds TNF-α Traditional Chinese medicine Treatment treatment of COVID-19 [DOI] 10.18632/aging.202622 PMC 바로가기 [Article Type] Research Paper
In silico Exploration of Inhibitors for SARS-CoV-2’s Papain-Like ProteaseChemistry Published on 2021-02-042022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome binding carried caused complex coronavirus Coronavirus disease 2019 COVID-19 docking exploration FDA-approved drug flexible global pandemic help in silico inhibiting inhibitor inhibitors investigated maturation MD simulation Molecular dynamics simulation molecular dynamics simulation (MD) molecular mechanism MPro Papain-like protease PLPro protease SARS-CoV-2 target Treatment [DOI] 10.3389/fchem.2020.624163 PMC 바로가기 [Article Type] Chemistry
A drug repurposing screen identifies hepatitis C antivirals as inhibitors of the SARS-CoV2 main protease약물 용도 변경 화면은 C형 간염 항바이러스제가 SARS-CoV2 주요 프로테아제의 억제제임을 확인합니다Research Article Published on 2021-02-012022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, [키워드] Antiviral antiviral drug antiviral drugs appear boceprevir ciluprevir Compound demonstrated dose drug Drug development Hepatitis hepatitis C Human IC50 identify in vitro inhibit inhibitor inhibitors of SARS-CoV-2 lead MPro narlaprevir protease SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV2 main protease screened selective telaprevir therapeutic repurposing validation study Viral [DOI] 10.1371/journal.pone.0245962 PMC 바로가기 [Article Type] Research Article
Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach체계적인 가상 스크리닝 접근법을 통한 COVID-19 치료를 위한 잠재적인 Mpro 억제제 식별Article Published on 2021-02-012022-09-11 Journal: Molecular diversity [Category] SARS, 신약개발, 치료기술, 치료제, [키워드] acute respiratory syndrome amides antiviral agent Antiviral agents approach approved Asinex BioDesign carried caused China clinically Compound conformational Corona virus coronavirus COVID-19 creating derivatives diagnostic drug drug library exhibiting FDA genomic RNA globe identification inhibitor inhibitors Interaction iodixanol iotrolan lead limitations Modification MPro nelfinavir non-structural protein non-structural proteins Novel coronavirus pathogen pharmacophore polyprotein polyproteins pralmorelin Precision predicted produced protease pyrazoles PYRROLIDINE respiratory Respiratory complications Ritonavir saquinavir SARS-CoV-2 Screening screenings Severe acute respiratory syndrome Spread target protein therapeutic agent therapeutic agents translation Treatment Virtual screening virus Virus Disease worldwide pandemic [DOI] 10.1007/s11030-020-10130-1 PMC 바로가기 [Article Type] Article
Computational Determination of Potential Multiprotein Targeting Natural Compounds for Rational Drug Design Against SARS-COV-2Article Published on 2021-01-282022-10-30 Journal: Molecules [Category] COVID-19, [키워드] Against Analysis anti-SARS-CoV-2 binding binding energy binding free energy Candidates caused complex complexes Compound COVID-19 COVID-19 pandemic Critical database demonstrated Determination docking docking result drug effective enzyme Enzymes glycyrrhizin imperative inhibit investigated MD simulation mechanism Molecular dynamics simulation MPD3 MPro multiprotein inhibiting natural compounds natural natural antiviral PLPro Potential receptor receptors reported residue RMSD SARS-CoV-2 SARS-COV-2 infection selected stability targeting trajectory van der Waal Virtual screening virus [DOI] 10.3390/molecules26030674 PMC 바로가기 [Article Type] Article
Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirusResearch Published on 2021-01-252022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] 3D structure binding energy Cardiomyopathy Chloroquine clinical trial Compound COVID-19 COVID-19 infected patient crystal structure database derivative detrimental Dexamethasone disease docked drug Druglikeness drugs Favipiravir FIVE Gallic acid derivatives health emergency Hydroxychloroquine in silico in vitro study in vivo inhibitor Ivermectin liver lower binding energy molecular molecular docking Molecular docking study molecular interactions MPro New coronavirus non-structural protein non-structural proteins Novel coronavirus Nsp12 nsp13 nsp14 Nsp15 Nsp3 pandemic PDB phosphate Plasma Protein Binding Protein Proteins PubChem Remdesivir reported Result retrieved ribavirin SARS-CoV-2 selected Side effect small molecule small molecule inhibitor Support therapeutic compound Vaccine virus World Health Organization [DOI] 10.1186/s43141-021-00120-7 PMC 바로가기 [Article Type] Research
Structural insights into SARS-CoV-2 proteinsReview Published on 2021-01-222023-07-12 Journal: Journal of Molecular Biology [Category] SARS, [키워드] COVID MPro PLPro RdRP SARS-CoV-2 [DOI] 10.1016/j.jmb.2020.11.024 PMC 바로가기 [Article Type] Review
Allergen fragrance molecules: a potential relief for COVID-19알레르겐 향기 분자: COVID-19에 대한 잠재적 완화Research Article Published on 2021-01-212022-09-10 Journal: BMC Complementary Medicine and Therapies [Category] 신약개발, 치료법, [키워드] affected allergen analyzed Anti-viral fragrance molecules AutoDock AutoDock vina benzyl Benzyl Benzoate Benzyl Cinnamate Benzyl Salicylate best binding binding affinities binding affinity binding domain BRD2 bromodomain calculated carried China comparable coronavirus coronavirus SARS-CoV-2 COVID-19 cut-off default settings docking docking result dose drug expected FIVE flexible Fragrance allergen molecules function functional Galaxolide Health Host lowest macromolecules molecules MPro MVD nucleocapsid Prevent Protein protocol RBD Receptor binding domain reported Result Safe Salicylate SARS-CoV-2 Sclareol selected shown Spike protein Spread supplementary material target target proteins tested today treat Vaccine Virtual screening were used while [DOI] 10.1186/s12906-021-03214-4 PMC 바로가기 [Article Type] Research Article
In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19Molecular Biosciences Published on 2021-01-192022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 6LU7 6M0J ACE2 acute respiratory syndrome antiviral action approach binding affinity binding free energy calculated Compound coronavirus COVID-19 Curcumin disease Diseases docking docking score Glide glycoprotein group inhibit inhibitors Ligand lowest molecular docking MPro natural offer pandemic coronavirus parameter PDB pharmacokinetic physicochemical Phytoconstituents plant Potential protocol RBD Receptor binding domain SARS-CoV-2 Screening spike spike (S) glycoprotein spike glycoprotein target the SARS-CoV-2 Treatment was used [DOI] 10.3389/fmolb.2020.599079 PMC 바로가기 [Article Type] Molecular Biosciences
In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19)Research article Published on 2021-01-142022-10-05 Journal: Informatics in Medicine Unlocked [Category] 치료제, [키워드] accelerate ADME ADME studies affected analyzed antiviral properties Antiviral treatment applied approaches binding energy binding free energy can be used complex Compound compounds Coronavirus 2019 COVID-19 Critical docked drug Drug discovery fluctuation Health in-silico indicate Infection inhibitor inhibitors Interaction main protease MD simulation medium MM/PBSA molecular docking Molecular dynamics simulation MPro much higher performed probe protease Protease inhibitor Protein residue retrieved Ritonavir SARS-CoV-2 SARS-CoV-2 main protease Spread target trajectory treat Virtual screening virus with COVID-19 [DOI] 10.1016/j.imu.2021.100516 [Article Type] Research article