The College of Pharmacy discussed the MSc thesis entitled “In Silico Studies, Synthesis, Characterization and Preliminary Antimicrobial Evaluation of the New Amino Acid Derivatives of Nalidixic acid” by the student Russel Raad Falih and the supervisor , Lecturer Dr. Zainab Abdelhadi Dakhel, at the pharmaceutical chemistry Department.
The study aimed to design and synthesize new derivatives of amino acids conjugated with nalidixic acid, evaluate their antimicrobial activity, investigate molecular modeling, determine the interactions of the synthesized compounds with selected enzymatic targets.
The study included the synthesis of Schiff bases (RR1–RR7) and oxadiazole ring derivatives (RR8–RR11), followed by the characterization of all synthesized compounds using spectroscopic and analytical methods. The synthesized compounds were evaluated for their antimicrobial activity against Gram-negative and Gram-positive bacterial strains, as well as Candida albicans. Molecular docking studies ,molecular dynamics simulations were conducted to determine the nature of the interactions with the enzymatic targets.
The results showed that the synthesized compounds possessed varying biological activities against the tested microorganisms. The molecular docking results indicated that several compounds were capable of binding to the enzymatic targets studied. Compounds RR7 and RR11 exhibited the highest binding values compared with the other synthesized compounds. The molecular dynamics simulation results indicated stable interactions between the compounds and some of the studied targets. These findings support the potential use of the synthesized compounds in further pharmaceutical studies.
The study recommended expanding the synthesis of new compounds from this series and modifying their chemical structures. It recommended conducting enzyme inhibition assays to verify their activity against the identified enzymatic targets, as well as cytotoxicity studies to evaluate the effects of the compounds on cells, in vivo toxicity studies were further recommended to determine safety levels and assess the potential for future development of these compounds.
