Combinatorial Chemistry & High Throughput Screening - Volume 16, Issue 4, 2013

The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompasses molecular interaction of 46 xanthine ligand through maestro 8.5 software. The QSAR study comprises AHHR.7 pharmacophore hypothesis, which el Read More

Fragmental topology-activity landscapes (FRAGTAL), a new concept for encoding molecular descriptors for fragonomics into the framework of the molecular database records is presented in this paper. Thus, a structural repository containing biological activity data was searched in a substructure mode by a series of molecular fragments constructed in an incremental or decremental manner. The resulted series of dat Read More

In the spirit of reporting valid and reliable Quantitative Structure-Activity Relationship (QSAR) models, the aim of our research was to assess how the leverage (analysis with Hat matrix, hi) and the influential (analysis with Cook's distance, Di) of QSAR models may reflect the models reliability and their characteristics. The datasets included in this research were collected from previously published papers. Seven datasets which Read More

The group of imidazoline-1 receptors (I1-IR) agonists encompasses drugs are currently used in treatment of high blood pressure and hyperglycemia. The I1-IR protein structures have not been determined yet, but Nischarin protein that binds numerous imidazoline ligands inducing initiation of various cell-signaling cascades, including apoptosis, is identified as strong I1-IR candidate. In this study we examined apoptot Read More

Receptor-mediated cellular uptake of physiological regulators such as nutritional and hormonal factors represents a transport event with important consequences for cell differentiation, death, or proliferation. Although internalization pathways are important points of regulation, they have not been extensively explored as pharmacological targets in most cell types. An experimental strategy based on ligand-enzyme conjugates i Read More

A new high-expression endothelial growth factor receptor (EGFR) cell membrane chromatography (CMC) method was applied to recognize the ligands acting on EGFR specifically, and investigate the affinity of gefitinib/HMQ1611 to EGFR. In the self and direct competitive assay, gefitinib/HMQ1611 was used as a competitor in the mobile phase to evaluate the effect of the competitor's concentrations on the retenti Read More