Assessing B₁₂N₁₂ and Al₁₂N₁₂ nanocages as potential vehicles for 1-(phthalazin-1(2<i>H</i>)-one)[(pyridin-2-yl)ethylidene]hydrazine, against onchocerciasis: a DFT study.

ABSTRACT: This work explores the potential of B₁₂N₁₂ and Al₁₂N₁₂ nanocages as carriers for 1-(phthalazin-1(2H)-one)[(pyridin-2-yl)ethylidene]hydrazone (APN). Density functional theory (DFT) calculations at M06/def2-SVP were conducted for energy minimization and at M06/def2-TZVP level for property calculations. Molecular electrostatic surface potential (ESP) analysis of APN identified two potential adsorption sites: the pyridine nitrogen (confA) and the azomethine nitrogen (confB). Thermochemical analysis indicates that the APN-nanocage complexes are energetically favorable, spontaneous and exothermic with confA complexes exhibiting the highest stability. Global reactivity studies indicate that complexation especially viaconfA significantly pr

SUBMITTER: Tamighang RN 

PROVIDER: S-EPMC12188251 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature