Docking study and result conclusion of heterocyclic derivatives having urea and acyl moiety.

Abstract

In the field of molecular modeling, 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. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules. In this study a series of synthesized compounds were evaluated for focusing on binding modes, potential interactions and specific binding sites. Chemically compounds bear both the moiety acyl as well as urea and their interaction by using in silico study was investigated with beta tubulin protein that interferes with the tubulin-microtubule equilibrium, crucial for cellular mitosis. In silico studies revealed that synthesized and tested compounds show 1-7 no. of interactions with amino acids of tubulin protein. Docking study was done by using Autodock, it was found that among different synthesized compound some shows the highest and best scoring pose (lowest energy) which was -2.94 Kcal/mole between N (11) and Leucine (113) and -3.09 between N (11) and Alanine (149). Compounds with amino, hydroxy, methyl, methoxy, trimethoxy and dimethoxy substitution in derivatives of acyl urea gave an idea that urea and acyl when used in combination in different synthesized compounds show good antitumor activity.