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
Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 Mpro: an in silico approach towards drug repurposingArticle Published on 2023-06-012023-07-08 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] binding free energy coronavirus Drug discovery MM-PBSA molecular dynamics simulation. SARS-CoV-2 Mpro [DOI] 10.1080/07391102.2022.2059008 PMC 바로가기
Machine learning and protein allosteryReview Published on 2023-04-012023-07-11 Journal: Trends in biochemical sciences [Category] COVID19(2023년), [키워드] Allostery Drug discovery machine learning mechanism prediction protein design. [DOI] 10.1016/j.tibs.2022.12.001 PMC 바로가기 [Article Type] Review
Virtual Screening of Hepatitis B Virus Pre-Genomic RNA as a Novel Therapeutic TargetArticle Published on 2023-02-142023-06-12 Journal: Molecules [Category] B형 간염, [키워드] Drug discovery Hepatitis B virus molecular dynamics RNA virtual screening. [DOI] 10.3390/molecules28041803 PMC 바로가기
4-Aminoquinolines modulate RNA structure and function: Pharmacophore implications of a conformationally restricted polyamineArticle Published on 2023-02-122023-07-11 Journal: Biochemical and Biophysical Research Communication [Category] COVID19(2023년), [키워드] 4-aminoquinoline Drug discovery RNA binding SARS-CoV-2 stem-loop II motif (s2m) T-box riboswitch. [DOI] 10.1016/j.bbrc.2022.12.080 PMC 바로가기
Design, synthesis, and pharmacological evaluations of pyrrolo[1,2-a]quinoxaline-based derivatives as potent and selective sirt6 activatorsArticle Published on 2023-01-152023-07-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), [키워드] Anti-inflammation anti-SARS-CoV-2 Deacetylation Drug discovery Sirt6 activator. [DOI] 10.1016/j.ejmech.2022.114998 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
Neurological disorders of COVID-19: insights to applications of natural products from plants and microorganismsReview Published on 2022-12-012023-07-10 Journal: Archives of pharmacal research [Category] COVID19(2023년), [키워드] Drug discovery natural products Neurological complications SARS-CoV-2. [DOI] 10.1007/s12272-022-01420-3 PMC 바로가기 [Article Type] Review
Genomic variants-driven drug repurposing for tuberculosis by utilizing the established bioinformatic-based approachShort communication Published on 2022-12-012022-10-05 Journal: Biochemistry and Biophysics Reports [Category] 신약개발, [키워드] annotations applied approach bioinformatics biological process CCR5 CD44 cellular component contribute CXCR4 demonstrated deregulation disease disease-associated drug Drug discovery Drug repurposing drug target evaluated Evidence facilitate functional functional annotation Genes genomic genomic variant genomic variants GWAS HLA-B identify implementation in-silico indication involved KEGG Missense mutation molecular overlapped Pathogenesis Pathway analysis provided risk SELP suggested target Treatment Tuberculosis variant [DOI] 10.1016/j.bbrep.2022.101334 [Article Type] Short communication