Structural, electronic and nonlinear optical properties, reactivity and solubility of the drug dihydroartemisinin functionalized on the carbon nanotube.

ABSTRACT: Density functional theory (DFT) calculations of the antimalarial drug dihydroartemisinin (DHA) functionalized on the carbon nanotube (CNT) were carried out in gas phase and in solution to investigate the role of fCNTs as a nanovector for the targeted delivery of the DHA drug and to predict their chemical descriptors and electronic and nonlinear optical (NLO) properties. The results of the geometric optimization indicate that the functionalization does not change the molecular structure of DHA. Based on our findings of binding and solvation energies, two energetically stable configurations were identified in 1st (fCNT1-2) and 2nd (2fCNT1-2) functionalization. For these stable configurations, the energy gap value goes from 1.52 eV for the (5,5) single wall pristine CNT to 1.27 eV for the 1st

SUBMITTER: Fouejio D 

PROVIDER: S-EPMC9826824 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature