Molecular p prediction, docking studies and synthesis of 5-benzimidazole-1-Yl-methyl –[1,3,4] oxadiazole-2-thiol and their derivatives.

ABSTRACT

Molecular property is a complex balance of various structural features which determine whether a particular molecule is similar to the known drugs.These properties mainly hydrophobicity, molecular size,flexibility and presence of various pharmacophoric features influence the behavior of molecules in a living organism, including oral bioavailability. This investigation deals with the design and calculation of molecular properties, drug likeness, lipophilicity and solubility parameters of 5-Benzimidazole-1-yl-methyl-[1, 3, 4] oxadiazole-2-thiol and their derivatives using Osiris, mol inspiration ,Mol soft software’s, and ALOPGPS 2.1 program. The compounds followed the Lipinski ‘Rule of five’ for better bioavailability, were synthesized and characterized by IR, NMR, and mass spectral analysis. Furthermore, the binding conformations of these compounds for anti inflammatory activities were determined in silico docking. This is an energy optimization process concerned with the search of the lowest free energy binding mode of a ligand within a protein binding site and estimates the forces involved in the protein-ligand recognition, carried out in Mastro V 2011 in the active site of the cyclooxygenase-2 (COX-2) enzyme.