Design of new and potent diethyl thiobarbiturates as urease inhibitors: a computational approach.

ABSTRACT: Urease is an important enzyme both in agriculture and medicine research. Strategies based on urease inhibition is critically considered as the first line treatment of infections caused by urease producing bacteria. Since, urease possess agro-chemical and medicinal importance, thus, it is necessary to search for the novel compounds capable of inhibiting this enzyme. Several computational methods were employed to design novel and potent urease inhibitors in this work. First docking simulations of known compounds consists of a set of arylidine barbiturates (termed as reference) were performed on the Bacillus pasteurii (BP) urease. Subsequently, two fold strategies were used to design new compounds against urease. Stage 1 comprised of the energy minimization of enzyme-ligand complexes of refer

SUBMITTER: Wadood A 

PROVIDER: S-EPMC4070040 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature