Structure and Mechanisms of Trichostatin A Drug Adsorption on Graphene Oxide: Density Functional Theory Approach

• Published in: Russian Journal of Physical Chemistry A Vol. 96; no. 4; pp. 860 - 867
• Main Authors: Ghanbari, Azadeh, Beyramabadi, S. Ali, Khoshnood, Razieh Sanavi, Es’haghi, Zarrin
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-04-2022; Springer Nature B.V
• Subjects: Adsorption; Aqueous solutions; Chemistry; Chemistry and Materials Science; Density functional theory; Graphene; Hydroxyl groups; Physical Chemistry; Structure of Matter and Quantum Chemistry; Toxicity; graphene oxide; Trichostatin A; drug delivery; density functional theory
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S0036024422040045

Due to the unique physiological properties of the graphene-oxide (GO) such as excellent solubility, high area and low toxicity have been widely studied in many fields. In this study, adsorption mechanisms of the Trichostatin A (TSA) drug on the GO have been investigated. Electronic energies and structural properties are investigated intimately in an aqueous solution at M06-2X/6-31G(
d
,
p
) level of theory. Five different configurations of adsorption of the TSA on the GO have been studied. It has been concluded that the epoxy and hydroxyl groups are the two dominant groups that play a crucial role in adsorption of the TSA drug. The best interaction mode between the TSA and the GO was determined.