Conformational stability, spectroscopic and computational studies, hikes' occupied molecular orbital, lowest unoccupied molecular orbital, natural bond orbital analysis and thermodynamic parameters of anticancer drug on nanotube-A review

A S Ghasemi; F Mashhadban; S M Hoseini-Alfatemi; J Sharifi-Rad

Issue

Vol. 61 No. 8: Issue 8

Issue Published : December 30, 2015

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Conformational stability, spectroscopic and computational studies, hikes' occupied molecular orbital, lowest unoccupied molecular orbital, natural bond orbital analysis and thermodynamic parameters of anticancer drug on nanotube-A review

A S Ghasemi

Payame Noor University Department of Chemistry Tehran Iran

F Mashhadban

Payame Noor University Department of Chemistry Tehran Iran

S M Hoseini-Alfatemi

Shahid Beheshti University of Medical Sciences Pediatric Infections Research Center, Mofid Children Hospital Tehran Iran

J Sharifi-Rad

Zabol University of Medical Sciences Department of Pharmacognosy, Faculty of Pharmacy Zabol Iran

Corresponding Author(s) : A S Ghasemi

Cellular and Molecular Biology, Vol. 61 No. 8: Issue 8
Article Published : December 24, 2015

Abstract

Today the use of nanotubes (CNTs) is widely spread a versatile vector for drug delivery that can officiate as a platform for transporting a variety of bioactive molecules, such as drugs. In the present study, the interaction between the nanotube and anticancer drugs is investigated. Density functional theory (DFT) calculations were using the Gauss view and the complexes were optimized by B3LYP method using B3LYP/6-31G (d, p) and B3LYP/6-311++G (d, p) basis set in the gas phase and water solution at 298.15K. The calculated hikes' occupied molecular orbital (HOMO) and the lowest unoccupied (LUMO) energies Show that charge transfer occurs within the molecule. Furthermore, the effects of interactions on the natural bond orbital analysis (NBO) have been used to a deeper investigation into the studied compounds. These factors compete against each other to determine the adsorption behavior of the tube computer simulation is seen to be capable to optimize anticancer drug design. This review article mainly concentrates on the different protocols of loading anticancer drugs onto CNTs as well as how to control the anticancer drug release and cancer treatment.

Keywords

Anticancer drugs DFT NBO HOMO–LUMO.

Ghasemi, A. S., Mashhadban, F., Hoseini-Alfatemi, S. M., & Sharifi-Rad, J. (2015). Conformational stability, spectroscopic and computational studies, hikes’ occupied molecular orbital, lowest unoccupied molecular orbital, natural bond orbital analysis and thermodynamic parameters of anticancer drug on nanotube-A review. Cellular and Molecular Biology, 61(8), 74–78. Retrieved from http://cellmolbiol.org/index.php/CMB/article/view/762