Single Crystal, Spectroscopic Measurement, Quantum Chemical Studies, and Antimicrobial Potency of a new Cadmium Compound as a Potential Candidate for Therapeutic Antibacterial drug Development

Abstract

In this study, we present the synthesis, characterization, and antibacterial properties of a cadmium complex using experimental methods, X-ray diffraction, density functional theory (DFT), and molecular docking techniques, aiming to bolster its effectiveness against bacterial infections. The synthesized compound crystallizes in the P2₁/c space group. The structure is made up of layers of Cd (II) bridged by terminally bound thiocyanate-N ligand and thiocyanate-S achieving distorted MN3S3 octahedral surroundings around the metal center. In addition of the study of the Ultra-Violet behavior reveals a high optical property. The calculated values of the Mos (HOMO-LUMO) and quantum descriptors parameters indicate the complex’s stability. Vibrational spectroscopy was carried out to confirm the stability and conformation of the structure. The UV-visible spectroscopy showed the optical transparencies of the titled compound added to the confirmation of the electronic transition. The thermal analysis was used to confirm the crystal thermal stability. The antibacterial properties were determined against some bacteria, the Cd complex was docked with two different proteins and compared with a conventional drug “tetracycline”. When the cadmium complex interacted with 6ehc, a binding affinity of -4.2 kcal/mol was observed, accompanied by the formation of four hydrogen bonds. It’s important to highlight that the newly developed Cd complex shows potential as a candidate for therapeutic antibacterial drug development.