Study the Effect of the molecular modeling of the Aza Michael compounds on the cyclooxygenase-1

Authors

  • May Ghanim Ameen Chemistry Department, College of Education for Pure Sciences, University of Mosul
  • Zaheda Ahmed Najim Chemistry Department, College of Education for Pure Sciences, University of Mosul
  • Natiq Ghanim Ahmed Chemistry Department, College of Education for Pure Sciences, University of Mosul

DOI:

https://doi.org/10.54153/sjpas.2021.v3i4.272

Keywords:

Binding energy (∆G), Aza Michael compounds, amino acids, enzyme cyclooxygenase- 1 (cox-1) (3 N8V).

Abstract

The research includes the preparation of four chemical compounds of the new Aza Michael compounds using one of the methods of preparing important organic compounds. The prepared compounds were diagnosed and their structural bodies were confirmed using infrared spectrum, ultraviolet visible spectrum, melting points and color. The main objective of this research is to use the MOE (Molecular Operating Environment) program to calculate the binding energy of a number of Aza Michael compounds with the enzyme cyclooxygenase-1 (COX-1), which is one of the oxidizing enzymes. The results showed that the binding energy values varied between (-11.4337and- 14. 4504 Kcal/ mol). Whereas the root mean square deviation (RMSD) values ranged from (1.67-1.86A°) which matches with a previous study in the accuracy of the result. This study determined the amino acids surrounding the compound. Which usually bind to with hydrogen bonds or (arene- arene) bonds, to obtain a three- dimensional diagram. This is to show that binding these compounds to the (COX-1) is in its most stable structural formula. Moreover, how the electronic density is distributed on the compounds and the surrounding amino acids (that take position around the molecule of the compounds under study was also determined, depending on their properties as acidic, basic, hydrophobic (polar or nonpolar) amino acids.

Published

2021-12-30