Abstract

Sheetal Gupta, Amrital V. Bajaj and Neena Sohani

DOI : http://dx.doi.org/10.13005/ojc/3404040

The objective of this study was to determine potency of newly synthesized flavonoids ligands against urease enzyme, which take place through strong bond formation between ligands and amino acid of the active site of urease and both metal ions [Ni (II)]. In order to correctly valuate ligands, molecular dynamic simulation was used. Simulation studies revealed scientific information such as perfect bond contribution, percentage contribution of bonds and stability of bonds with variable time length. Afterwards, the analysis of binding free energy and complex stability has been done through the molecular mechanics generalized Born surface area continuum solvation (MM/GBSA) method. Then, the root mean square deviation (RMSD) was used as post-docking scoring approach. Interestingly, compound number 28 was found to be the most potent candidate in terms of anti-urease activity. Study also suggested that further modification of base ligands with electronegative substituents could enhance potency of the potential drug candidates.

Binding Free Energy Analysis; Docking; Molecular Dynamic Simulation; RMSD

[ View HTML Full Text]