Document Type : Research Paper

Authors

• Shabnam Shamaei ¹
• Zahra Akbari ²

¹ Islamic Azad University, Khorramabad branch, Khorramabad, Iran

² slamic Azad University, Khorramabad branch, Khorramabad, Iran

Abstract

The design of new drug combinations based on molecular docking on Xanthone derivatives as potential anti-cancer agents. In this study interaction of compounds with 1ZXM, 1BNA and 1LU51 structures was investigated by molecular docking. In Docking, thesecompounds with a 1ZXM receptor have a Docking connection energy in the range of -6.87 to -8.69 which is the best binding energy. In Docking, these compounds with the 1BNA receptor, the docking connection energy are in the range of -6.74 to -9.34, which is the best binding energy associated with the 1 ligand, and in docking with 1LU51 receptor, docking connection energy It is in the range of -4.85 to -6.99, which is the best energy for the 1composition. In the binding of these compounds to the 1ZXM protein receptor, they carry key amino acids in the active site of the hydrogen bonded receptor, and are found in binding to 1BNA and 1LU51 receptors, which are mainly bound via the key bands of adenine, thymine, cytosine, and guanine.

Keywords

• Molecular docking
• Anticancer
• Xanthone derivatives

Main Subjects

• Computational Chemistry