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13. Investigating the impact of solvation on p-Phenylenediamine - 2-Amino pyrimidine - Formaldehyde Terpolymer (P2APF) ligand's reactivity and drug suitability for malaria treatment: Insights from experimental and quantum calculations

Author

Ojong, Mmefone A., Mujafarkani, N., Khazaal, Faris Abdul Kareem, Hussam, Albę Słabi, Godfrey, Obinna C., Muzammil, Khursheed, Ahamed, A. Jafar, Edadi, Ruth U., Anyambula, Isaac A., Moses, Edim, and Benjamin, Innocent

Published
2024
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46. Computational study on the interactions of functionalized [C.sub.24]NC (NC=C, -OH, -N[H.sub.2], -COOH, and B) with chloroethylphenylbutanoic acid

Author

Inah, Bassey E., Louis, Hitler, Benjamin, Innocent, Unimuke, Tomsmith O., and Adeyinka, Adedapo S.

Subjects
Drugs -- Vehicles, Density functionals -- Models, Drug delivery systems -- Analysis, Solubility -- Analysis, Chemistry
Abstract

Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl) amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, ([C.sub.24]NC), boron functionalized carbon nanocage ([C.sub.24]NC@B@CPB), carboxylate functionalized ([C.sub.24]NC@COOH@CPB), amino functionalized ([C.sub.24]NC@N[H.sub.2]@CPB), and hydroxy functionalized ([C.sub.24]NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncovalent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and [omega]B97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on [C.sub.24]NC and its functionalized derivatives are in the range of -0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. [C.sub.23]B@CPB, [C.sub.24]OH@CPB, and [C.sub.24]N[H.sub.2]@CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution. Key words: fullerene, functionalization, 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid, drug delivery, DFT Nous avons employe une approche de chimie computationnelle fondee sur la theorie de la fonctionnelle de la densite (DFT) pour etudier l'interaction, le comportement d'adsorption et les proprietes electroniques et structurales de complexes nanostructures formes par l'acide 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoique (CPB) et une nanocage de fullerene entierement compose de carbone ([C.sub.24]NC), ou de carbone fonctionnalise par le bore ([C.sub.24]NC@B@CPB), ainsi que des materiaux nanostructures fonctionnalises par des groupes carboxylate ([C.sub.24]NC@COOH@CPB), par des groupes amino ([C.sub.24]NC@N[H.sub.2]@CPB) et par des groupes hydroxy ([C.sub.24]NC@OH@CPB). Afin de reellement comprendre l'interaction entre le medicament et la surface, nous avons realise une analyse topologique par une approche fondee sur la theorie quantique des atomes dans les molecules (QTAIM) et les interactions non covalentes. Nous avons egalement calcule et presente les proprietes electroniques, telles que les descripteurs chimiques quantiques, les orbitales naturelles de liaison (NBO) et les proprietes optiques non lineaires (ONL). Tous les calculs ont ete realises aux niveaux B3LYP-D3 et [omega]B97XD de la theorie avec la base 6-311++G(d,p). Les resultats indiquent que l'energie d'adsorption du CPB sur le [C.sub.24]NC et ses derives fonctionnalises se situe dans la plage de -0,52 a 2,89 eV, ce qui indique que les mecanismes de physisorption et de chimisorption sont des mecanismes predominants du processus d'adsorption. Nous avons constate que la forte nature d'adsorption (chimisorption) et la solubilite en solution du [C.sub.23]B@CPB, du [C.sub.24]OH@CPB et du [C.sub.24]N[H.sub.2]@CPB en font les complexes les plus interessants a evaluer en vue d'une application comme vehicules de transport du CPB. [Traduit par la Redaction] Mots-cles : fullerene, fonctionnalisation, acide 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoique, liberation de medicaments, DFT, 1. Introduction Owing to its high mechanical qualities such as tensile stress, strengths and elasticity, as well as unique chemical and thermal properties, material nanotubes and their applications in various [...]

Published
2023
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