Adsorption behavior of metformin drug on the C60 and C48 nanoclusters: a comparative DFT study

• Published in: Monatshefte für Chemie 2020, Vol.151 (5), p.711-720
• Main Authors: Kamali, Farid, Ebrahimzadeh Rajaei, Gholamreza, Mohajeri, Sahar, Shamel, Ali, Khodadadi-Moghaddam, Mohammad
• Format: Article
• Language: English
• Subjects: Adsorption; Analytical Chemistry; Buckminsterfullerene; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density functional theory; Drug delivery systems; Fullerenes; Inorganic Chemistry; Mathematical analysis; Metformin; Nanoclusters; Organic Chemistry; Original Paper; Physical Chemistry; Recovery time; Sensitivity; Theoretical and Computational Chemistry
• ISSN: 0026-9247; 1434-4475
• DOI: 10.1007/s00706-020-02597-3

Interaction of metformin (MF) drug with C 60 , C 48 , SiC 59 , SiC 47 , GeC 59 , and GeC 47 nanoclusters was investigated using density functional theory to explore a new drug delivery system. All calculations were investigated at the B3PW91 method and 6-311G(d, p) standard basis set in gas and solvent phases. The calculated adsorption energies are about 0.43 and − 2.10 kJ mol −1 for C 60 and C 48 nanoclusters, respectively. Our results indicated weak adsorption and sensitivity in MF/C 60 and MF/C 48 . To make the cluster more appropriate for drug delivery, MF was adsorbed on the SiC 59 , SiC 47 , GeC 59 , and GeC 47 . Thermodynamic analyses were demonstrated interaction between MF and SiC 59 , SiC 47 , GeC 59 , and GeC 47 are exothermic and spontaneous. Although, adsorption energy in SiC 59 , SiC 47 , GeC 59 and GeC 47 indicated strong adsorption, but sensitivity increased only in SiC 59 (reduced from 2.17 eV in pure SiC 59 to 1.75 eV in MF/SiC 59 ). Furthermore, we predicted a short recovery time for SiC 59 nanocluster. It is predicted that MF drug incorporating SiC 59 can be extended as a drug delivery system. Graphic abstract