DataVXCellulose Chemistry and TechnologyPaper
journal article·2020-07-24Open access

QUANTUM CHEMICAL STUDIES OF CHITOSAN NANOPARTICLES AS ANTICANCER DRUG DELIVERY SYSTEM FOR DECITABINE

Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran, MAHNAZ RAHBAR, ALI MORSALI, Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran, MOHAMMAD REZA BOZORGMEHR, Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran, S. ALI BEYRMABADI, Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran

Cellulose Chemistry and Technology· Volume 54· Issue 7-8
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Source abstract

Abstract

Applying DFT functionals (B3LYP and M06-2X), ten structures for the adsorption of decitabine medicine (DC) onto a chitosan nanocarrier (CHIT) were studied. The solvation and binding energies were evaluated in solution (water) and gas phases. Here, we used the negative values of binding energies to represent the energetic stability of ten structures (CHIT/DC1-10). The solvation energies showed that the solubility of DC drug increased near the CHIT nanocarrier and thus it could be a main element for the applicability of any nanocarrier. Here, the quantum molecular descriptors revealed that the toxicity of DC in ten structures was reduced to some extent and its own reactivity increased. Analyzing the data obtained by the Atoms in Molecules (AIM) method for CHIT/DC1-10, it has been found that the hydrogen bonds are an essential element in the non-covalent functionalization of CHIT with DC.
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Research context

Nanomaterials

OpenAlex topics: Nanoparticle-Based Drug Delivery · Nonlinear Optical Materials Research · Nanomaterials for catalytic reactions

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