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
Overview of the development of HBV small molecule inhibitorsReview Published on 2023-03-052023-06-11 Journal: European journal of medicinal chemistry [Category] B형 간염, [키워드] cccDNA drug design HBV inhibitors virus. [DOI] 10.1016/j.ejmech.2023.115128 PMC 바로가기 [Article Type] Review
Exploration of potential inhibitors for SARS-CoV-2 Mpro considering its mutants via structure-based drug design, molecular docking, MD simulations, MM/PBSA, and DFT calculationsArticle Published on 2023-02-012023-07-09 Journal: Biotechnology and applied biochemistry [Category] COVID19(2023년), [키워드] drug design MD simulation MM/PBSA molecular docking mutations. SARS-CoV-2 Mpro [DOI] 10.1002/bab.2369 PMC 바로가기
Identification of Cysteine 270 as a Novel Site for Allosteric Modulators of SARS-CoV-2 Papain-Like ProteaseArticle Published on 2022-12-232023-07-10 Journal: Angewandte Chemie (International ed. in English) [Category] COVID19(2023년), [키워드] Allosteric Modulator Cysteine 270 drug design Papain-like protease SARS-CoV-2. [DOI] 10.1002/anie.202212378 PMC 바로가기
Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence DesignArticle Published on 2022-12-012023-07-10 Journal: Advanced Science [Category] COVID19(2023년), [키워드] automated synthesis drug design machine learning peptide nucleic acid yield prediction. [DOI] 10.1002/advs.202201988 PMC 바로가기
Involvement of sialoglycans in SARS-COV-2 infection: Opportunities and challenges for glyco-based inhibitorsReview Published on 2022-12-012023-07-10 Journal: Iubmb Life [Category] COVID19(2023년), [키워드] drug design glycobiology protein structure Structural Biology. [DOI] 10.1002/iub.2692 PMC 바로가기 [Article Type] Review
Recent Drug Development and Medicinal Chemistry Approaches for the Treatment of SARS-CoV-2 Infection and COVID-19Review Published on 2022-11-182023-07-10 Journal: ChemMedChem [Category] COVID19(2023년), [키워드] antiviral drugs coronavirus COVID-19 drug design inhibitors protein X-ray structures. SARS-CoV-2 [DOI] 10.1002/cmdc.202200440 PMC 바로가기 [Article Type] Review
Novel [1,2,4]triazolo[3,4- b][1,3,4]thiadiazine and [1,2,4]triazolo[3,4- b][1,3,4]thiadiazepine Derivatives: Synthesis, Anti-Viral In Vitro Study and Target Validation ActivityArticle Published on 2022-11-162023-06-23 Journal: Molecules [Category] 신종인플루엔자, [키워드] [1,2,4]triazolo[3,4-b][1,3,4]thiadiazepines [1,2,4]triazolo[3,4-b][1,3,4]thiadiazines annelated heterocycles anti-viral activity drug design influenza virus. [DOI] 10.3390/molecules27227940 PMC 바로가기
Comprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug DevelopmentArticle Published on 2022-11-142022-11-15 Journal: Angewandte Chemie (International ed. in English) [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료기술, 치료제, [키워드] binding binding site Chemical chemotypes Comprehensive Consensus COVID19-NMR development drug drug design Drug discovery fragment fragment screening functional identify International Intervention Ligand NMR NMR spectroscopy novel performed predict protease Protein Proteins proteome protocol provide public health RNA genome SARS-CoV-2 SARS-CoV-2. Screening Space the SARS-CoV-2 Vaccines variant variants of concern was used [DOI] 10.1002/anie.202205858 PMC 바로가기
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