The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlati...

The binding of 1-chloro-3-(2-methyl-5-nitro-1H-imidazole-1-yl) propan-2-ol (Ornidazole) to human serum albumin (HSA) was studied by fluorescence and UV-visible spectroscopy. Interaction ornidazole (OR) with HSA identified Stern-Volmer Van’t Hoff equations. constant, Kb the thermodynamic parameters, ∆H, ∆S, ∆G at different temperatures were calculated several Data shows that quenching mechanism ...

results in this study, 45 (13.4 %) urine samples were positive for candida species (17 males and 28 females). the most common isolated yeast was candida albicans (34%), followed by c. glabrata (32.1%), c. tropicalis (9.4%), other candida species (22.6%), and rhodotorula species (1.9%). the mean serum levels of mbl were 0.85 ± 0.01 ng/ml and 1.02 ± 0.03 ng/ml among candiduric patients and contro...

This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...

We study the interaction of berberine and sanguinarine (plant alkaloids) with DNA in aqueous solutions, by using optical spectroscopy methods (absorption and fluorescence). The dependencies of alkaloid spectral characteristics on the concentration ratio N/c between the DNA base pairs and alkaloid molecules in the solutions are considered, and the manifestations of the alkaloid– DNA binding are ...