Inhibitory Activities of Phytoconstituents from Azadirachta indica and Murraya koenigii as Potential Drugs for Secondary Infection of Atopic Eczema Disease - In silico study

Abstract

Atopic Eczema (AE) disease is a chronic inflammatory skin condition that is caused by a person’s inability to repair damage to the skin barrier. Staphylococcus aureus (SA) is a virulent pathogen that plays an important role in the progression of secondary infection in AE patients, thus intensifying the disease's virulence. In this study, the inhibitory activities of phytoconstituents from Azadirachta indica and Murraya koenigii against the SA (Protein Data Bank ID: 7TIO) using an in silico approach are presented. Site-specific docking analysis was carried out on the virulent pathogen with the docking center at X: 1.65044, Y: 1.7980, Z: 3.1878, for a box of dimension X: 64.2332, Y: 40.2828, Z: 41.8202. The natural compounds were chosen based on their absorption, distribution, metabolism, excretion, and toxicity characteristics, as well as other drug-like characteristics computed in Swiss ADME and pkCSM software. Four compounds, Gedunin (-7.2 kCal/mol), Curryanine (-7.1 kCal/mol), Mahanimbinine (-6.6 kCal/mol) and Mahanine (-6.5 kCal/mol) with good inhibition for the S. aureus pathogen were discovered to exhibit better docking scores compared to Prednisone (-6.1 kcal/mol) (control drug). The studied Phytoconstituents of A. indica and M. koennigii thus can be used as inhibitors of SA pathogen (7TIO) in the fight against AE disease. Phytoconstituents; Staphylococcus aureus; Atopic Eczema; Azadirachta indica; Murraya koennigii.