Synthesis, Characterisation, in vitro antibacterial and in silico docking studies of Schiff bases of p-nitro benzaldehyde

Abstract

Schiff base ligands have more pharamaceutical applications and are widely used in pharmaceutical industries. Herein, two kinds of Schiff base ligands were synthesized using p-nitrobenzaldehyde with (L1) 1H-1,2,4-triazol-3-amine and (L2) 1,4 phenylene diamine backbone. Synthesised ligands were characterized utilizing ultraviolet visible spectroscopy, Fourier Transform Infra-red Spectroscopy, Carbon 13C NMR and Proton 1H. Then in vitro antimicrobial activity, PASS analysis, Drug likeness and in silico docking studies of synthesized ligands (L1 and L2) were carried out. With the help of PASS and bioactive score results, docking studies were done using two different proteins (PDB ID:6D9T and PDB ID:6HZQ) by Auto dock 4.2.6 program. BNBBDA has good affinity with target protein S. aureus (PDB ID:6D9T) and PNBTAA has with protein E.coli (PDB ID:6HZQ). The findings demonstrated that the compounds are the ideal candidates for the subsequent steps of drug discovery.