The College of Pharmacy discussed the MSc thesis entitled “In-silico Studies, Synthesis, Preliminary Pharmacological Evaluation of New Non-steroidal Anti-inflammatory Drugs Bearing Heterocyclic Moiety” by the student Hassan Flaih Abed and the supervisor, Assistant Professor Tagreed N-A Omar, at the Pharmaceutical Chemistry Department.
The study aimed to design and synthesize new NSAID-pyrazoline conjugates, followed by evaluation of their binding affinities toward target enzymes through in-silico molecular docking. In addition, their pharmacokinetic properties and toxicity profiles were investigated using ADME analysis.
The study included the design, synthesis, and evaluation of novel derivatives. The synthesis process incorporated in silico molecular docking studies using the Schrödinger suite, followed by assessment of ADME properties. The target compounds were synthesized through a multistep procedure involving the preparation of chalcones and hydrazides, which were subsequently converted into the desired derivatives. The purity and structural integrity of the synthesized compounds were confirmed using a range of analytical techniques. Finally, the derivatives were evaluated for their anti-inflammatory and antimicrobial activities.
The study concluded that the synthesized derivatives (HF1-HF11) exhibited significant anti-inflammatory, antibacterial, and antifungal activities, as confirmed by both molecular docking analyses and in vivo evaluations. Several derivatives displayed potent inhibitory activity against COX-2, consistent with their proposed mechanism of action. In addition, selected compounds showed notable antibacterial efficacy against Gram-negative strains, particularly Pseudomonas aeruginosa, alongside moderate antifungal activity against Candida albicans. Collectively, these findings underscore the potential of the newly synthesized derivatives as promising lead candidates for future pharmaceutical development and therapeutic applications.
The study recommended further in vitro evaluations to investigate the cytotoxic and antiparasitic activities of the synthesized compounds. In addition, the development of new derivatives with diverse substitutions is encouraged to provide deeper insights into the structure-activity relationship (SAR). Furthermore, the utilization of hydrazide intermediates for cyclization is proposed as a strategy to synthesize oxadiazole derivatives, thereby expanding the chemical diversity and potential pharmacological applications of this class of compounds.
