Molecular docking studies of Curcuma longa and aloe vera for their potential anticancer effects

Abstract

Objective: In this paper, docking study is presented to use these phytocompounds for their prospective role in various types of cancers. Methods: A group of the different set of phytocompounds (aloesin, barbaloin, curcumin, and emodin) were taken and docked into the active sites of Topoisomerase I, a 91-kDa monomer (having 765 amino acids), is encoded by a single copy gene (Top 1) located on chromosome 20q12–13.2 using Autodock4 Software. The docking studies of the selected proteins were also docked to study the anticancerous property of the selected phytocompounds. Result: These studies were based on binding energy, docking energy and other relevant scores that revealed emodin could be the potential lead molecule for the inhibition of signal potent for different types of cancer. Furthermore, the important residues for potential drug target were identified. Conclusion: This paper is an initial step toward a rational design of novel selective and potent phytocompounds inhibitors for the treatment of deadly disease cancer.