A research team from the College of Pharmacy at Al-Nahrain University, comprising Assistant Lecturers Asmaa Adnan Abdul Nabi, Kanar Muthanna, and Kani Azad Abdul Qadir, faculty members at the Pharmaceutical Chemistry Branch, in collaboration with researchers from other Iraqi academic institutions, has published a scientific paper in the Tropical Journal of Pharmaceutical Research, a peer-reviewed journal indexed in Scopus.

The research is entitled:

“In silico Evaluation of Binding Interactions and ADME Properties of New 1,2,3-Triazole Derivatives of Benzimidazole as Antibacterial Agents.”

The study aimed to evaluate the potential antibacterial activity of three novel benzimidazole-linked triazole derivatives, designated 5A, 5B, and 5C. It investigated their predicted binding interactions with target proteins from four bacterial species: Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Klebsiella pneumoniae. The study also explored their predicted pharmacokinetic properties and potential as candidates for future drug development.

The research examined the physicochemical and pharmacokinetic properties of the designed compounds using SwissADME, including their absorption, distribution, metabolism, and excretion (ADME) profiles. Molecular docking was employed to analyze the interactions between the chemical compounds and the targeted bacterial proteins and to compare their binding profiles with those of selected reference antibiotics. Furthermore, molecular dynamics simulations were conducted over 100 nanoseconds to assess the stability of molecular interactions and investigate the behavior of the compounds within the active sites of the target proteins.

The findings indicated that all three compounds exhibited promising computational drug-like properties, satisfying Lipinski’s Rule of Five, with predictions suggesting good gastrointestinal absorption. Molecular docking results showed that compound 5C demonstrated the most favorable predicted binding affinity with several of the studied bacterial proteins, particularly those associated with Escherichia coli and Klebsiella pneumoniae. The molecular dynamics simulations also indicated relative stability of the molecular interactions throughout the simulation period.

The study concluded that compound 5C represents a promising candidate for further in vitro and in vivo investigations to validate its antibacterial activity and assess its pharmacological properties and safety. Such research may contribute to the future development of novel therapeutic compounds to address bacterial infections and the challenges associated with antibiotic resistance.

This research contribution reflects the ongoing scientific efforts of the College of Pharmacy faculty at Al-Nahrain University to employ modern computational techniques in pharmaceutical chemistry, drug design, and the discovery of promising therapeutic compounds. These efforts contribute to strengthening research quality and enhancing the College’s academic presence in international peer-reviewed journals.

Research Article Link:
https://doi.org/10.4314/tjpr.v25i9.8

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