An in Silico Molecular Docking and in Vitro Investigation of the Bioactivity of Amoxicillin Derivatives Against Staphylococcus Aureus and Escherichia Coli

• Published in: Al-Nahrain Journal of Science Vol. 28; no. 1; pp. 29 - 39
• Main Author: Mohssen Khudair, Marwa
• Format: Journal Article
• Language: English
• Published: 01.03.2025
• ISSN: 2663-5453; 2663-5461
• DOI: 10.22401/ANJS.28.1.05

Antimicrobial resistance happens when germs like bacteria and fungi develop the ability to defeat the drugs designed to kill them. We developed an amoxicillin drug via modification with different aldehyde compounds. Evaluation of the bioactivity of synthesized derivatives against Staphylococcus aureus and Escherichia coli. The derivatives A1–A4exhibited more excellent biological activity than the parent drug, and derivative A2 had the most significant biological activity by higher zone inhibition. Derivative 2 tested as against prostate cancer PC3,and the IC50 rates of derivative A2 give (5.75–100) at 24 hours and (2.45 –100) at 48 hours. The ligand showed multiple interactions with the enzyme's active site amino acids with residues (ASP49, HIS116, and PHE104), where a hydrophobic interaction was observed with residues (ALA53 and ILE78) and other amino acids in the target'spocket forms.