Savitri D. Srivastava

Synthesis and DNA‐binding study of imidazole linked thiazolidinone derivatives

A novel series of imidazole-linked thiazolidinone hybrid molecules were designed and synthesized through a feasible synthetic protocol. The molecules were characterized with Fourier transform infrared (FT-IR), 1 H nuclear magnetic resonance (NMR), 13 C NMR and high-resolution mass spectrometry (HRMS) techniques. In vitro susceptibility tests against Gram-positive (S. aureus and B. subtilis) and Gram-negative bacteria (E. coli and P. aeruginosa) gave highly promising results. The most active molecule (3e) gave a minimal inhibitory concentration (MIC) value of 3.125xa0μg/mL which is on par with the reference drug streptomycin. Structure-activity relationships revealed activity enhancement by nitro and chloro groups when they occupied meta position of the arylidene ring in 2-((3-(imidazol-1-yl)propyl)amino)-5-benzylidenethiazolidin-4-ones. DNA-binding study of the most potent molecule 3e with salmon milt DNA (sm-DNA) under simulated physiological pH was probed with UV-visible absorption, fluorescence quenching, gel electrophoresis and molecular docking techniques. These studies established that compound 3e has a strong affinity towards DNA and binds at DNA minor groove with a binding constant (Kb ) 0.18xa0×xa0102 xa0L mol-1 . Molecular docking simulations predicted strong affinity of 3e towards DNA with a binding affinity (ΔG) -8.5xa0kcal/mol. Van der Waals forces, hydrogen bonding and hydrophobic interactions were predicted as the main forces of interaction. The molecule 3e exhibited specific affinity towards adenine-thiamine base pairs. Copyright

Flavonoids from the stem of Dillenia pentagyna

Abstract Two new flavonoid glycosides, naringenin 7-galactosyl(1 → 4)glucoside and dihydroquercetin 5- galactoside, have been characterized from stem tissue of Dillenia pentagyna. Rhamnetin 3-glucoside was also isolated.

Three-dimensional quantitative structure activity relationship analysis of anilinoquinazolines for c-Src kinase inhibition

Three-dimensional quantitative structure activity relationship (3D-QSAR) models was developed using molecular field analysis (MFA) for 36 anilinoquinazoline derivatives, inhibiting c-Src kinase. The QSAR model was developed using 29 compounds and its predictive ability was assessed using a test set of seven compounds. The predictive 3D-QSAR model has conventional r2 values of 0.961 while the cross-validated coefficient q2 and bootstrap correlation coefficient rBS2 values of 0.910 and 0.957, respectively. The developed model provides a powerful tool to design potent c-Src inhibitors as novel antitumor agents. Six new inhibitors were designed and their pIC50 were predicted.