The theoretical study and prediction for chemical reactivity of carboxymethyl and succinic acid amylose grafted tanatril drug, a DFT study

M. M. Merza ,S.N.Mohsin

doi:10.15251/JOBM.2025.174.275

M. M. Merza

S.N.Mohsin

a Department of Chemistry, College of Science, Mustansiriyah University,

Baghdad

b College Of Engineering, Al-Iraqia University, Baghdad

Journal of Optoelectronic and Biomedical Materials 2025, 17(4),275-289; https://doi.org/10.15251/JOBM.2025.174.275

Submitted：Sept 09, 2025

Accepted：Dec 12, 2025

Published：Dec 15, 2025

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M. M. Merza ,S.N.Mohsin . (2025). Journal of Optoelectronic and Biomedical Materials. The theoretical study and prediction for chemical reactivity of carboxymethyl and succinic acid amylose grafted tanatril drug, a DFT study, 17(4), ,275-289. https://doi.org/10.15251/JOBM.2025.174.275

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Abstract

This study reports the design and theoretical evaluation of Tanatril-based prodrugs conjugated with carboxymethyl and succinic acid amylose via ester linkages to improve

solubility, permeability, and action. Utilizing Density Functional Theory (B3LYP/6-31G (d,p))was used to calculate electronic descriptors (HOMO, LUMO, ΔE, η, S, χ, ω), providing insights into stability and reactivity. Molecular docking against bacterial DNA gyrase (PDB: 1UZE) showed enhanced binding affinities, with Tanatril-carboxymethyl (– 8.17 kcal/mol) and Tanatril-succinic acid amylose (–11.10 kcal/mol) outperforming the parent drug. These results suggest promising candidates for further synthesis and biological testing.

Keywords

Tanatril prodrugs

Amylose conjugates

Density Functional Theory (DFT)