1Research Scholar, Department of Chemistry, School of Sciences and Humanities, Vel Tech Rangarajan Dr. Sagunthala R&D Institute of Science and Technology, Avadi, Chennai – 600 062, Tamil Nadu, India. ORCID ID: https://orcid.org/0009-0006-2023-6901
2*Professor, Department of Chemistry, School of Sciences and Humanities, Vel Tech Rangarajan Dr. Sagunthala R&D Institute of Science and Technology, Avadi, Chennai – 600 062, Tamil Nadu, India. Email: drakanniraj@veltech.edu.in. ORCID ID: https://orcid.org/0000-0003-4067-7510
Cancer continues to remain a major global health issue due to rising incidence and mortality rates. Traditional treatments like chemotherapy and radiotherapy often have limitations, such as systemic toxicity, low selectivity, and drug resistance. Polymer-based drug delivery systems are emerging as helpful strategies to improve treatment effectiveness and reduce side effects. This study obtains the electronic structure an calculates stability and reactivity of a fluorescent amphiphilic homopolymer, the anticancer drug doxorubicin (Doxil), and their polymer-drug conjugate using Density Functional Theory (DFT), and to evaluate their potential for targeted drug delivery. DFT calculations were conducted in Gaussian 16 software. B3LYP hybrid functional along with 6-311+G (d,p) basis set was employed in this modeling work. Molecular structures were drawn with ChemDraw software, and visualizaed in GaussView software. Key global reactivity descriptors, are mainly HOMO energy and LUMO energy, and in turn band gap, and other indicators of chemical reactivity. This evaluation helps understand molecular stability and charge-transfer behavior. The results showed that the polymer-drug conjugate exhibited a significantly reduced band gap of 1.47 eV compared with the isolated polymer (5.18 eV) and the free drug (2.1 eV). This reduction suggests stronger electronic coupling and enhanced intermolecular charge-transfer interactions after conjugation. Furthermore, the conjugate displayed increased chemical softness and moderate electrophilicity, indicating better electronic adaptability that may support efficient drug loading and controlled release. These findings emphasize that polymer-drug conjugation changes electronic properties and improves interaction capability. This provides valuable theoretical support for the design of advanced polymer-based nanocarriers for anticancer drug delivery.
Keywords: Polymer, Doxorubicin, DFT, FMO, Drug Delivery, Chemical Reactivity, Charge Transfer.
How to cite this article: Yahaya S, Raj APK. Computational Verification of Certain Polymers for Anticancer Drug Delivery Application Using DFT Module of Gaussian 16 Software. Int J Drug Deliv Technol. 2026;16(3): 36-47. DOI: 10.25258/ijddt.16.3.6
Source of support: Nil.
Conflict of interest: None