Quantum chemical calculations, molecular docking, Hirshfeld surface analysis, biological activity, and characterizations (IR and NMR) of cadmium complex of triple sulfa drugs constituent sulfamethazine

Abstract

Quantum descriptors of cadmium complex of sulfamethazine and free ligand sulfamethazine are calculated, and the result of these studies has revealed that complex molecule is having high negative dock energy as compared to that of free ligand. Molecular docking studies have been performed against enzyme receptor to rationalize the inhibitory properties of cadmium complex and free ligand. Results demonstrated that metal complexes are stronger inhibitors of protein molecules as compared to free ligand, which warrant further development of organo-metallics as active inhibitors. The author has synthesized and worked out the 3D structure independently to carry out density functional theory studies and Hirshfeld surface analysis of the complex. Cadmium complex of sulfamethazine has been synthesized and characterized by IR and ¹H NMR spectroscopy. Antimicrobial activity has been studied with gram-positive and gram-negative bacteria to understand the biological activity of the title molecule and compared with free ligand.

KEYWORS:

• Cd complex of sulfamethazine
• spectroscopic analysis
• Hirshfeld surface analysis
• antimicrobial activity
• DFT studies
• molecular docking

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.