Molecular Docking Study of 3-Amino-4-(Boc-Amino) Pyridine

Authors

  • Hatice Vural Faculty of Engineering, University of Amasya, 05189, Amasya, Türkiye.
  • Telhat Özdogan Faculty of Education, University of Amasya, 05189, Amasya, Türkiye.
  • Metin Orbay Faculty of Education, University of Amasya, 05189, Amasya, Türkiye.

DOI:

https://doi.org/10.9734/bpi/cteics/v1/6105A

Keywords:

DFT, molecular docking, energy, 3-Amino-4-(Boc-amino) pyridine

Abstract

In our previous work (Indian J Phys., 93(9):1113-1122 (2019)), utilizing Density Functional Theory (DFT), some essential properties of 3-Amino-4-(Boc-amino) pyridine (Henceforth referred to as the analyzed molecule) were investigated, including its molecular geometry, electronic properties, vibrational frequencies, and nonlinear optical performance. In this study, the molecular docking study is also carried out to investigate protein-ligand interactions between the analyzed molecule and the target protein amyotrophic lateral sclerosis. The findings shows that the lowest binding energy for the analyzed molecule is -5.25 Kcal/mol. By depending on docking results, the analyzed molecule could be an effective drug candidate for amyotrophic lateral sclerosis.

Published

2023-07-04

How to Cite

Hatice Vural, Telhat Özdogan, & Metin Orbay. (2023). Molecular Docking Study of 3-Amino-4-(Boc-Amino) Pyridine. Current Topics and Emerging Issues in Chemical Science Vol. 1, 27–32. https://doi.org/10.9734/bpi/cteics/v1/6105A

Issue

Current Topics and Emerging Issues in Chemical Science Vol. 1

Section

Chapters