Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

Abstract

Breast cancer, one of the most serious issues worldwide, has been raising day by day. It has now become a necessary to develop a suitable drug to combat this terrible illness. Schiff bases are increasingly being used as powerful medications for a number of illnesses. BNH has now synthesized from Benzil and Nicotinic hydrazide and characterized experimentally by FT-IR, UV, 1H NMR,13CNMR and Mass analysis. DFT calculations were done using Gaussian 16 W with B3LYP/6-311 + G (d,p) and geometry of the compound is optimized. Frontier Molecular orbit (FMO), Mullikan atomic charges and Molecular Electrostatic Potential (MEP) were studied. Invitro antimicrobial studies were done using various bacteria and fungi. The synthesized compound is appropriate against bacterial and fungal actions. Invitro study were done using MCF-7 cell lines to analyze the anticancer property of the ligand. The outcome suggests that BNH may be employed in the future as a novel anticancer medication.

Keywords

• Schiff base
• Benzil
• Nicotinic hydrazide
• Molecular docking
• Density functional theory