STRUCTURE BASED MOLECULAR DOCKING STUDIES ON SOME 1,3-DISUBSTITUTED UREA DERIVATIVES AS ANTI-TUBERCULAR AGENTSAbstract
Docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex and is frequently used to predict the binding orientation of small molecule drug candidates to their protein targets and plays an important role in the rational design of drugs. The present study has been focused on the Docking studies of 1,3-disubstituted ureas derivatives as anti-tubercular agents that can explore the binding affinity of ligands to that of the epoxide hydrolase with the help of Schrodinger molecular modelling software. The G-score of the ligand 6s was found to be -8.03 as comparable with the G-score of co-crystallized ligand i.e. -3.77. The carbonyl oxygen of urea moeity of the ligand 6s showed a H-bond interaction with the phenolic oxygen of TYR381 and TYR465 amino acid of the protein residue with distances 2.24Å and 1.67Å respectively and the carbonyl oxygen of urea moeity of the co-crystallized ligand also showed a H-bond interaction with the phenolic oxygen of TYR381 and TYR465 amino acid of the protein residue with distances 2.24Å and 1.74Å respectively.
Shivangi Agarwal, Mitali Mishra, Vikash K. Mishra, Varsha Kashaw and Sushil K. Kashaw *
Department of Pharmaceutical Sciences, Dr. H.S. Gour University, Sagar-M.P., India
10 July, 2015
01 September, 2015
16 December, 2015
01 January, 2016