Full Potential Study and Molecular Docking Interaction of Anticancer Drugs with Au Nanoparticle

Abyar, Aradakan; Bamdadi, Aradakan; Behjatmanes, Aradakan

Full Potential Study and Molecular Docking Interaction of Anticancer Drugs with Au Nanoparticle

Document Type : Original Research

Authors

aradakan abyar ¹

aradakan Bamdadi ²

aradakan Behjatmanes ²

¹ Ardakan University

² Department of Chemistry, Payame Noor University, Tehran, Iran.

Abstract

In the present study, the structure of three common anticancer drugs including 6-thioguanine (6-TG), hydroxyurea (NH) and busulfan were optimized using quantum computational and obtained minimum energy for them. Also, optimization structure of gold nanoparticle was investigated by density functional theory (DFT). Finally, the binding energy of Au nanoparticle was calculated with the optimized structures of drugs. All different sites of drugs that can be interacted with nanoparticle were considered and the most stable structure was chosen for further study. These calculations were performed using FHI-aims which is a software package based on DFT. The bond length and the best interaction energy were reported in this work. To better investigation of the location of the interaction, the type of orbitals involved in the interaction and their shapes are shown. Gap energy analysis showed that the lowest energy was related to the complex of gold nanoparticle with 6-thioguanine, which confirms the chemical stability of this drug with nanoparticle. Investigations showed that the binding energy of gold nanoparticle with drugs is busulfan > hydroxyurea> 6-thioguanine so busulfan has more affinity to bind with gold nanoparticle.

Au nanoparticle as an anticancer drug deliver was studied with the molecular docking calculations. The human albumin serum (HSA) binding with three anticancer drugs was docked individually with Hex 8 software and their active sites of interaction were shown as well as. Finally, the binding energies and types of interactions such as electrostatic, van der Waals and hydrogen bonds between HSA and Au@ drugs were presented, clearly.

Keywords

Anticancer drugs

FHI-aims Au nanoparticle

Molecular orbitals

Binding energy

Drug design

molecular docking

20.1001.1.23222115.1399.11.3.7.0

Subjects

Bioinformatics

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