DFT investigation of temozolomide drug delivery by pure and boron doped C24 fullerene-like nanocages

Aymard Didier Tamafo Fouegue; Vincent de Paul Zoua; Gervais Ndongo Kounou; Brice Laure Ndjopme Wandji; Julius Numbonui Ghogomu; Rahman Abdoul Ntieche

doi:10.1039/d3na00402c

DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages

Nanoscale Adv. 2023 Sep 8;5(21):5880-5891. doi: 10.1039/d3na00402c. eCollection 2023 Oct 24.

Authors

Aymard Didier Tamafo Fouegue¹, Vincent de Paul Zoua², Gervais Ndongo Kounou³, Brice Laure Ndjopme Wandji², Julius Numbonui Ghogomu⁴, Rahman Abdoul Ntieche¹

Affiliations

¹ Department of Chemistry, Higher Teacher Training College, The University of Bertoua P.O. Box 652 Bertoua Cameroon Didier_tamafo@yahoo.fr rahmino@gmail.com.
² Department of Chemistry, Faculty of Science, The University of Maroua P.O. Box 814 Maroua Cameroon.
³ University Institute of Wood Technology of Mbalmayo, University of Yaoundé I P.O. Box 306 Mbalmayo Cameroon.
⁴ Department of Chemistry, Faculty of Science, The University of Bamenda P.O. Box 39 Bambili-Bamenda Cameroon.

Abstract

In this paper, the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method is used to probe the adsorption ability of pure and boron doped C₂₄ toward the temozolomide (TMZ) anticancer drug. The study is conducted in both gas and aqueous phases. The positive values of the Gibbs free energy of formation (12.03, 9.14 and 2.51 kcal mol^-1) show that the adsorption of TMZ on C₂₄ is not allowed. However, the boron-doped C₂₄ (BC₂₃) forms a very stable molecular complex with TMZ in the gas phase, characterized by the adsorption energy and Gibbs free energy values of -32.07 and -21.27 kcal mol^-1 respectively. Analysis of Hirshfeld's atomic charge revealed the transfer of 0.6395e from TMZ to BC₂₃, which is confirmed by the value of the dipole moment of the complex (13.42 D in the gas phase) as well as its molecular electrostatic potential map. The change in the frontier molecular orbital energy difference of BC₂₃ is found to be 21.67% proving the good sensitivity of the cage toward the drug. The TMZ-BC₂₃ molecular complex is very stable in water though the sensitivity of the cage is hugely reduced in that solvent. The reliability of these results was confirmed by checking the outcomes at both wB97XD/6-31+G(d,p) and B3LYP-D3/6-31+G(d,p) levels. This work shows that pristine BC₂₃ is a better adsorbent of TMZ than some reported nanomaterials from the theoretical chemistry point of view.