Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
Identification and characterization of the anti-SARS-CoV-2 activity of cationic amphiphilic steroidal compounds양이온성 양친매성 스테로이드 화합물의 항 SARS-CoV-2 활성의 확인 및 특성화Article Published on 2022-12-012022-09-11 Journal: Virulence [Category] COVID19(2023년), SARS, 변종, 유전자 메커니즘, 치료제, [키워드] aggravation ameliorated anti-SARS-CoV-2 activities Anti-SARS-CoV-2 Activity Antiviral antiviral activity cationic caused cell lines characterization cholesterol complex Compound compounds COVID-19 pandemic COVID-19 patient cytopathic Cytopathic effect Drug discovery effective envelope envelope proteins epiandrosterone followed by hACE2 HEK293 host cell host cells identification in vitro in vivo indicated inhibited initial involved life Lipid mechanism membrane modulate modulation Mortality Pathogenesis progeny protective effect Protective effects Proteins Quality of life reduce reduce COVID-19 aggravation SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 replication selected Selection single mutation single mutations specific treatment spike steroidal compounds. subversion Transgenic mouse translate transmembrane Treatment treatment of COVID-19 patients Vero Vero CCL81 cell Vero CCL81 cells viral replication Viral RNA viral variant Viral variants [DOI] 10.1080/21505594.2022.2085793 PMC 바로가기 [Article Type] Article
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approachArticle Published on 2022-12-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro antagonist Antiviral antiviral intervention approach AutoDock binding affinities binding affinity candidate Compound compounds COVID-19 COVID-19 therapeutics Cys145 deviation docking Drug discovery drug-likeness Efficacy evaluated GLN189 Glu166 immunostimulatory inhibit interaction site MD simulation molecular molecular docking Molecular docking and dynamics simulation over Phlorotannin polyphenol Probing RdRP reported SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2. selected target protein target proteins targets therapeutic Thr190 were assessed [DOI] 10.1007/s11030-022-10383-y PMC 바로가기
Discovery and structural characterization of chicoric acid as a SARS-CoV-2 nucleocapsid protein ligand and RNA binding disruptorArticle Published on 2022-11-022022-11-15 Journal: Scientific Reports [Category] SARS, 치료제, [키워드] Antiviral antivirals binding C-terminal domain cell cultures compounds coronavirus Critical CTD disrupt Genome identify information isothermal titration calorimetry Ligand ligands N protein N-protein NMR nucleocapsid Protein reduced representing RNA SARS-CoV-2 nucleocapsid SARS-CoV-2 replication small molecule the N protein the SARS-CoV-2 the SARS-CoV-2 genome Transcription [DOI] 10.1038/s41598-022-22576-4 PMC 바로가기
A review on computer-aided chemogenomics and drug repositioning for rational COVID-19 drug discoveryArticle Published on 2022-11-012022-11-15 Journal: Chemical biology & drug design [Category] 변종, 신약개발, 치료기술, 치료제, [키워드] analyzed application assist chemogenomics compounds Computational drug computational drug discovery Computational methods coronavirus coronavirus disease CoV COVID-19 CoVs drug candidate Drug discovery drug repositioning drugs Efficiency epidemic diseases example feasible Host in silico approaches molecular docking other variants outcome Polypharmacology polypharmacology. Protein provide reflected reported Spread therapeutic target time-consuming Toxicity turn unique virus virus [DOI] 10.1111/cbdd.14136 PMC 바로가기
Computational pharmacology: New avenues for COVID-19 therapeutics search and better preparedness for future pandemic crisesArticle Published on 2022-11-012022-11-16 Journal: Biophysical chemistry [Category] 신약개발, [키워드] affected analysis approach Cheminformatics clinical clinical study clinical trials complex compounds COVID-19 COVID-19 pandemic COVID-19 therapeutics deep learning develop Disease progression drug Drug repurposing drugs effort global healthcare Health help identify in silico Infectious disease information Intervention lack limitation machine machine learning miRNA MONITOR New pandemic pharmacological strategy Regulatory Research robust Side-effects System Systems biology systems biology. targets therapeutic therapeutic target Treatment strategies [DOI] 10.1016/j.bpc.2022.106891 PMC 바로가기
Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activityResearch article Published on 2022-11-012022-10-05 Journal: Journal of Molecular Structure [Category] 치료제, [키워드] acting activities addition Antimicrobial/Antioxidant bioactivity antioxidant Antiviral approach Bioavailability bioinformatics Compound compounds Delta derivative docking result docking study enzyme evaluated exhibited Free radicals identification Identification of the pharmacophore sites in vitro in-silico information Interaction microorganisms mutants NMR omicron Osiris pathogenic microorganism Petra Petra/Osiris/Molinspiration (POM) analyses pharmacophores PROTECT provided pyrazole Pyrazole Linked Sulfonamide Conjugates shown Structure synergistic target protein tested Toxicity X-ray diffraction [DOI] 10.1016/j.molstruc.2022.133605 [Article Type] Research article
Kinetics of Drug Molecule Interactions with a Newly Developed Nano-Gold-Modified Spike Protein Electrochemical Receptor SensorArticle Published on 2022-10-172022-11-15 Journal: Biosensors [Category] COVID19(2023년), SARS, 치료기술, 치료제, [키워드] amplification antiviral drug Chloroquine compounds Concentration correlated COVID-19 Detection sensitivity Developed docking drug drug target drugs electrochemical receptor biosensor exhibit Gln group Hydrogen bond Hydroxychloroquine Interaction investigated kinetic Kinetics limit of detection linear linkage allosterism molecule pandemic Protein provide receptor reported Research residue SARS-CoV-2 sensor Seven spike Spike protein spike protein. the SARS-CoV-2 the spike protein Treatment was used WHO World Health Organization [DOI] 10.3390/bios12100888 PMC 바로가기
Broad-Spectrum Extracellular Antiviral Properties of Cucurbit[ n]urilsArticle Published on 2022-10-142022-11-15 Journal: ACS Infectious Diseases [Category] COVID19(2023년), SARS, 치료제, [키워드] acting amino acids Antiviral Antiviral compound Antiviral effect antivirals Cell Compound compounds Contact cucurbituril disease dose−response Efficacy Extracellular herpes simplex homologue Interaction investigated macrocycle mechanism morbidity Mortality nontoxic pathogen property Protein respiratory syncytial virus responsible RSV SARS-CoV-2 viral surface virucidal virus viruses virustatic. [DOI] 10.1021/acsinfecdis.2c00186 PMC 바로가기
Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR StudiesArticle Published on 2022-10-132022-11-15 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] addition Anticoagulant Anticoagulants carried Compound compounds conducted COVID-19 cytotoxicity demonstrated drug Dynamics eligible enzyme highest highest binding affinity Idraparinux in silico in silico approaches in vitro in vitro. inhibitory inhibitory activity inhibitory concentration intrinsic investigated M pro molecular molecular docking MPro MTT performed Potential protease reference standard SAR SARS-CoV-2 SARS-CoV-2 Mpro screened sodium the SARS-CoV-2 thermodynamic [DOI] 10.3390/ijms232012235 PMC 바로가기