Madhu Rathore

Homology Modeling, Molecular Docking and Molecular Dynamics Based Functional Insights into Rice Urease Bound to Urea

Urease (EC 3.5.1.5) is an important member of most popular amidohydrolases superfamily that is well known for catalyzes the hydrolysis of urea into ammonia and carbon dioxide. Urease protein exclusively found in a wide range of living organisms including plant, algae, bacteria, fungi and some invertebrates. In plants, urease play an important role of recapturing the nitrogen from urea. Despite its critical interplay in plants the structural and functional aspects of urease in O. sativa are still unresolved. In the present study, a three-dimensional structure of rice urease was deduced by using homology modelling based approach. Molecular dynamics simulations were performed to gain further insight into the molecular mechanism and mode of action of urease of rice. Further, the possible binding interactions of modeled structure of urease with urea were assessed by using a geometry-based molecular docking algorithm. The study reveals the role of Ser324, Ala329 and Val385 of rice urease enzyme in binding with the substrate urea. In conclusion, this study presents a 3D model of rice urease and helps understanding the molecular basis for the mechanism of urease interaction with substrate urea at atomic level.

Synthesis and antimicrobial activity of 2,4-diaryl-2,3-dihydrobenzo[b][1,4]thiazepines

A new series of structurally diverse 2,3-dihydrobenzo[b][1,4]thiazepines (2,3-dihydro-1,5-benzothiazepines) with substituted phenyl groups at C(2) and C(4) have been synthesized by reaction of 3-(5-bromo-2-methoxyphenyl)-1-arylpropen-1-ones with 2-aminobenzenethiols. The structures of all the synthesized compounds were confirmed by their analytical and spectral data (IR, 1H NMR, 13C NMR). All the synthesized compounds were evaluated for antibacterial and antifungal activity against a variety of bacterial and fungal strains and interesting results were obtained. Some of the compounds had antibacterial and antifungal activity comparable to that of ciprofloxacin and fluconazole.