Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study

Jamelah S Al-Otaibi; Y Sheena Mary; Y Shyma Mary; Asmita Mondal; Nivedita Acharjee; Deepthi S Rajendran Nair

doi:10.1016/j.saa.2023.123728

Investigation of the interaction of thymine drugs with Be₁₂O₁₂ and Ca₁₂O₁₂ nanocages: A quantum chemical study

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Mar 5:308:123728. doi: 10.1016/j.saa.2023.123728. Epub 2023 Dec 2.

Authors

Jamelah S Al-Otaibi¹, Y Sheena Mary², Y Shyma Mary³, Asmita Mondal⁴, Nivedita Acharjee⁴, Deepthi S Rajendran Nair⁵

Affiliations

¹ Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia. Electronic address: jsalotabi@pnu.edu.sa.
² Department of Physics, FMNC, University of Kerala, Kollam, Kerala, India.
³ Thushara, Neethinagar, Kollam, Kerala, India.
⁴ Department of Chemistry, Durgapur Government College, J. N. Avenue, Paschim Bardhaman, West Bengal, India.
⁵ Department of Ophthalmology, Keck School of Medicine, University of Southern California, Los Angeles, CA 90033, USA.

PMID: 38056182
DOI: 10.1016/j.saa.2023.123728

Abstract

Based on the DFT in a Wb97xd/6-311+G* level of theory, the interaction of thymine derivatives with Be₁₂O₁₂ and Ca₁₂O₁₂ nanocages was investigated. It was found that adsorption energies of thymine molecules on the Be₁₂/Ca₁₂-O₁₂ surface was around -43.16, -60.06 and -29.62, -50.71, -45.95, -30.27 kcal/mol, for thymine (TH1), 1-amino thymine (TH2) and thymine glycol (TH3), respectively and this result supported the drug's adsorption. Additionally, according to the FMOs and MEP studies, a charge transfer from TH's to nanocages. Additionally, both molecular orbitals demonstrate that the LUMO and HOMO are primarily found on the BeO's surface.

Keywords: Adsorption; DFT; Nanocages; Reactivity analysis; Thymine.