DOI: https://doi.org/10.55373/mjchem.v28i1.296

Keywords: Antibacterial, curcumin, docking, 4H2M, 1KZN

Abstract

Design and synthesis of medicinal compounds from plant extract and investigating their biological characteristics using experimental and computational methods is the aim of this work. A plant extract, curcumin, was used to synthesize four azodye-curcumin compounds (C1-C4). The prepared compounds were identified by FT-IR and 1H NMR spectrometric methods. The biological activity of the created compounds against four kinds of bacteria, including Salmonella, Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus. Was tested. The findings revealed that all the synthesized compounds (C1-C4) exhibited a high activity against Klebsiella pneumoniae and E. coli, while they exhibited a weak antibacterial activity against Staphylococcus aureus. Furthermore, a molecular docking study of the synthesized compounds against two enzymes, 4H2M and then IKZN, was performed using the MOE.2015 program. The attained data disclosed that all compounds exhibit activity against 4H2M and IKZN enzymes and play a notable role in regulating DNA gyrase and D-Alanyl-D-Alanine Carboxypeptidase enzymes. The produced compounds also showed good results with the 4H2M enzyme, especially compound C1, which exhibited the lowest binding affinity (-9.9121 kcal/mol). The compound C4 showed the lowest binding affinity (-8.26745 kcal/mol) towards the 1KZN enzyme. Moreover, ADME studies revealed that not all the created compounds adhere to Lipinski's rule. Toxicity analysis data disclosed that the synthesized compounds have shown organ toxicity (Hepatotoxicity) and immunotoxicity upon consumption, except compound C2, which did not exhibit any toxicity after being consumed. Hence, compound C2 is a candidate medicine as an antibacterial agent.