Tiba M Hameed 
,
Kany A Abdulqader,
Asmaa Adnan Abdulnabi,
Ammar A Hamid
For correspondence:- Tiba Hameed Email: teba.majed@nahrainuniv.edu.iq Tel:+9647724514664
Received: 3 January 2026 Accepted: 19 March 2026 Published: 30 March 2026
Citation: Hameed TM, Abdulqader KA, Abdulnabi AA, Hamid AA. Docking, dynamic simulation and ADME studies of new 1, 2, 3- triazole–based molecules for potential anticancer applications. Trop J Pharm Res 2026; 25(3):315-328 doi: https://dx.doi.org/10.4314/tjpr.v25i3.4
© 2026 The authors.
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Purpose: To evaluate twelve 1,2,3-triazole derivatives as potential candidates in the management of cancer. Methods: In silico analyses were conducted to predict the potential anticancer efficacy of twelve compounds (6a to 6l) via molecular docking technique. Methotrexate was used as a reference ligand as a suitable anticancer agent. The compounds were made to interact with the human estrogen receptor alpha (ERα, PDB ID: 3ERT), as a key therapeutic target. Molecular dynamics technique was also used to study the physical movements of atoms and molecules over time. Results: Molecules 6b and 6c exhibited high affinity for the protein's active site (3ERT). Molecular dynamics showed that the 6b-3ERT complex remained well-structured during the 100-nanosecond simulation. Conclusion: Molecule 6b has excellent in silico properties as an anticancer drug and should be studied further. The pharmacological action of the molecule is speculative and requires synthesis and in vitro or in vivo testing for further confirmation.
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