Molecular modelling and evaluation on synthesised 2-phenyl-2,3-dihydro-4 h-chroman-4-one core against oxidative stress

N Kiruthiga*, C Selvinthanuja, V Lalitha, T. Sivakumar, N.Abinaya 

Department of Pharmaceutical Chemistry, Nandha College of Pharmacy, Erode, Tamil Nadu, India

ABSTRACT

The aim of the study was to synthesis and characterization of 2,3-dihydro-4h-chroman-4-one core screened for antioxidant activity. The oxidative stress was related to the generation of Reactive oxygen species (ROS), which is responsible for the enhancement of several degenerative diseases, such as osteoarthritis, cancer, diabetes, cardiovascular diseases, etc. Due to this fact, the study was targeted for the development of myeloperoxidase inhibitor for overcoming the oxidative stress. The molecular docking analysis were afforded that the titled compounds possess noteworthy potency against myeloperoxidase (PDB ID: 1DNU). The docking simulation of seven hybrid of flavanone showed the better binding score ranging between -6.66 to -8.56 kcal/mol. Based on the result, the synthesised compounds were screened for the evaluation of various in-vitro antioxidant studies by hydroxy radical and nitric oxide radical scavenging assay. In which, the hydroxyl substituted flavanones (HFA3-HFA7) were afforded significant IC50 values compared with their respective standards due to their electron donating property which foraging the radicals responsible for oxidative stress were noted. Among the synthesised compounds, HFA5 and HFA6 produced excellent free radical scavenging on hydroxyl radical and nitric oxide radical methods were observed. From which the study initiated that synthesised flavanone core with hydroxyl and electron donating groups over the moiety should helpful in the management of major chronic diseases were initiated.

Keywords:

Antioxidant, Flavanone, Reactive oxygen species, Myeloperoxidase, Chronic ailments