DFT investigation of temozolomide drug delivery by pure and boron doped C 24 fullerene-like nanocages.

Autor: Tamafo Fouegue AD; Department of Chemistry, Higher Teacher Training College, The University of Bertoua P.O. Box 652 Bertoua Cameroon Didier_tamafo@yahoo.fr rahmino@gmail.com., de Paul Zoua V; Department of Chemistry, Faculty of Science, The University of Maroua P.O. Box 814 Maroua Cameroon., Kounou GN; University Institute of Wood Technology of Mbalmayo, University of Yaoundé I P.O. Box 306 Mbalmayo Cameroon., Ndjopme Wandji BL; Department of Chemistry, Faculty of Science, The University of Maroua P.O. Box 814 Maroua Cameroon., Ghogomu JN; Department of Chemistry, Faculty of Science, The University of Bamenda P.O. Box 39 Bambili-Bamenda Cameroon., Ntieche RA; Department of Chemistry, Higher Teacher Training College, The University of Bertoua P.O. Box 652 Bertoua Cameroon Didier_tamafo@yahoo.fr rahmino@gmail.com.
Jazyk: angličtina
Zdroj: Nanoscale advances [Nanoscale Adv] 2023 Sep 08; Vol. 5 (21), pp. 5880-5891. Date of Electronic Publication: 2023 Sep 08 (Print Publication: 2023).
DOI: 10.1039/d3na00402c
Abstrakt: 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 C 24 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 C 24 is not allowed. However, the boron-doped C 24 (BC 23 ) 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 0.6395 e from TMZ to BC 23 , 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 BC 23 is found to be 21.67% proving the good sensitivity of the cage toward the drug. The TMZ-BC 23 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 BC 23 is a better adsorbent of TMZ than some reported nanomaterials from the theoretical chemistry point of view.
Competing Interests: The authors declare that they have no known competing interests regarding the work reported in this paper.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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