Sumia Samer Tayeh1,
Omeed M Hassan2,
Qamar Othman Abdullah3,
Ekhlas Khammmas Hasan4,
Farah Haidar Abdulredha5 
For correspondence:- Farah Abdulredha Email: ameloride@gmail.com
Received: 25 May 2026 Accepted: 15 August 2026 Published: 31 August 2026
Citation: Tayeh SS, Hassan OM, Abdullah QO, Hasan EK, Abdulredha FH. In silico profiling, molecular docking, and RMSD prediction of novel chalcone-schiff base hybrid derivatives as HDAC2 inhibitors. Trop J Pharm Res 2026; 25(8):1129-1141 doi: https://dx.doi.org/10.4314/tjpr.v25i8.10
© 2026 The authors.
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Purpose: To investigate the pharmacokinetic properties and binding affinities of a series of chalcone Schiff base hybrid derivatives. Methods: The pharmacokinetic properties and binding affinities of a series of chalcone-Schiff base hybrid derivatives (compounds I - XI) for HDAC2 enzyme were evaluated using computational techniques (SwissADME wizard and Schrödinger software). Results: All investigated compounds were predicted to exhibit high gastrointestinal absorption and to comply with drug-likeness parameters, such as Lipinski's rule. The compounds (I - XI) displayed comparable binding interactions with the reference ligand (SAHA), particularly Zn2+ coordination. Compounds I, II, III, V, VII (no substitution, ortho OH, para OH, para NO2, and para-Cl substitutions) showed higher binding affinities in kcal/mol with the active site of HDAC2 (-10.330, -10.852, -10.508, 10.282, and -9.811) compared with SAHA (-9.609). Conclusion: Compounds I - XI showed favorable pharmacokinetic properties, characterized by high predicted gastrointestinal absorption and compliance with Lipinski's drug-likeness criteria, suggesting potential suitability as active drug candidates.
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