Molecular docking studies of novel dihydro Pyrimidine derivatives as potential antibacterial agents

Ujashkumar A Shah, Hirak V Joshi, Jayvadan K Patel, Jignasa Savjani, Vijay K Patel, Kailashkumar Choudhary, Ankita S Patel*

Department of Pharmaceutical Chemistry, Sharda School of Pharmacy, Pethapur, Gandhinagar, Gujarat, India

ABSTRACT

A new compound of dihydropyrimidine derivatives was designed and predicted to have antibacterial effect. Synthesis of dihydropyrimidine derivatives could be carried out by reaction between Chalcone and thiourea to form dihydropyrimidine. It is incorporated with benzimidazole heterocycle. This study evaluated the mechanism of dihydropyrimidine derivatives in inhibition of DNAG with molecular docking. Docking was performed on the receptor file DNAG (PDB ID: 4DUH) using Auto Dock 1.5.6 program and visualized by Discovery Studio. The docking score of ligand standard, ciprofloxacin and dihydropyrimidine derivatives APUS17, APUS 20, APUS 9, APUS14 towards 4DUH were -8.0, -8.12, -12.1,-11.82, -10.96,-10.1 Kcal/mol respectively. From that derivatives having electron withdrawing group show highest binding affinity and having electron donating group show moderate binding ffinity.

Keywords:

Molecular Docking, Auto Dock, DNA gyrase, Dihydropyrimidine