Asmaa Adnan Abdulnabi¹, Kanar M Alawad¹ , Jessica Shlimoon Hanna², Kany A Abdulqader¹, Tiba M Hameed¹, Zainab M Alawad³, Humam L Qusay⁴

¹Department of Pharmaceutical Chemistry, College of Pharmacy, AL-Nahrain University; ²National Diabetes Center, Mustansiriyah University; ³Department of Physiology, College of Medicine, University of Baghdad; ⁴College of Pharmacy, Al-Farabi University, Baghdad, Iraq.

For correspondence:-  Kanar Alawad   Email: kanar.muthana@nahrainuniv.edu.iq

Received: 24 March 2026        Accepted: 19 September 2026        Published: 30 September 2026

Citation: Abdulnabi AA, Alawad KM, Hanna JS, Abdulqader KA, Hameed TM, Alawad ZM, et al. In silico evaluation of binding interactions and ADME properties of new 1, 2, 3-triazole derivatives of benzimidazole as antibacterial agents. Trop J Pharm Res 2026; 25(9):1247-1255 doi: 10.4314/tjpr.v25i9.8

© 2026 The authors.
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Abstract

Purpose: To predict the antibacterial effects of 1, 2, 3-triazole derivatives of benzimidazole (designated 5A, 5B, and 5C) against four different bacterial species, i.e., Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Klebsiella pneumoniae.

Methods: The ADME and pharmacokinetic properties of the designed compounds were predicted in silico on the SwissADME server, while Schrödinger suite was used for molecular docking and molecular dynamics simulations.

Results: The compounds obeyed Lipinski’s rule of five and were orally absorbable, as predicted using SwissADME. Molecular docking studies predicted favorable binding for the compounds. Molecular dynamics simulations of the 3G7E–ligand complex revealed rapid equilibration, followed by stable structural behavior across the 100 ns trajectory.

Conclusion: These findings indicate that one of the compounds, i.e., 5C, is a promising candidate for further investigations as a potential antibacterial agent, and may serve as a starting scaffold for future pharmacological studies

Keywords: 1,2,3-triazole benzimidazole, Antibacterial drugs, Design, Molecular docking, Molecular dynamics

Impact Factor
Thompson Reuters (ISI): 0.6 (2023)
H-5 index (Google Scholar): 49 (2023)