pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. in this study, b3 p 86 / 6 – 31 + + g * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. several statisti...

Several small-molecule CDK inhibitors have been identified, but none have been approved for clinical use in the past few years. A new series of 4-[(3-hydroxybenzylamino)-methylene]-4H-isoquinoline-1,3-diones were reported as highly potent and selective CDK4 inhibitors. In order to find more potent CDK4 inhibitors, the interactions between these novel isoquinoline-1,3-diones and cyclin-dependent...

Abstract. The triple-negative breast cancer cell line MDA-MB-231 has been known as one of the most tenacious cells and paid attention by many researchers. A two-dimension quantitative structure-activity relationship (2D-QSAR) model 131 benzimidazole derivatives was developed to relate chemical–biological interactions predicted half maximal inhibitory concentration (IC50) against line. 2D-QSAR o...

Molecular docking, classification techniques, and 3D-QSAR CoMSIA were combined in a multistep framework with the ultimate goal of identifying potent pyrimidine-urea inhibitors of TNF-α production. Using the crystal structure of p38α, all the compounds were docked into the enzyme active site. The docking pose of each compound was subsequently used in a receptor-based alignment for the generation...

objective(s): recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. the ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. therefore, in the present study, a series of 19 compo...

Glycogen synthase kinase-3 beta (GSK-3β) is implicated in abnormal hyperphosphorylation of the tau protein and its inhibitors may be a promising therapeutic approach for treating Alzheimer’s disease. Here, series C-glycosylfavone derivatives as GSK-3β was selected to perform two-dimensional quantitative structure activity relationship (2D-QSAR) method docking analysis. The 2D-QSAR model generat...

Histone deacetylases (HDAC) represent promising epigenetic targets for several diseases including different cancer types. The HDAC inhibitors approved to date are pan-HDAC and most show a poor selectivity profile, side effects, in particular hydroxamic-acid-based lack good pharmacokinetic profiles. Therefore, the development of isoform-selective non-hydroxamic acid is highly regarded field medi...