Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene

Subject Areas :

Mohammad Taghi Baei ¹ ( Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran )

Received: 2023-01-04 Accepted : 2023-04-10 Published : 2023-02-20

Keywords: Molecular docking, quercetin, anti-radical activity, antioxidant mechanisms, fullerenes, Density functional theory (DFT),

Abstract :

Adsorption and antiradical activity of quercetin molecule on B12N12 fullerene surface have been investigated with the help of density functional theory (DFT) in B3PW91-D and M06-2X-D methods. Adsorption values and topologies analysis showed that this molecule is adsorbed to the B12N12 fullerene surface and causes significant changes in the electronic properties of the fullerene. The antioxidant activities of quercetin molecule and B12N12/Que complex have been investigated using M06-2X-D level of theory based on hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and SPLET method. To better understand the antioxidant properties, the values of bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) of quercetin on the B12N12 fullerene surface in gas, benzene, Ethanol and water have been calculated. The results showed that in gas and solvent phases, the adsorption of quercetin on B12N12 fullerene increased the antioxidant activity of quercetin, the interaction energy and inhibition constant in the molecular docking method also confirm these results.