Chemical profile and radical scavenging of the Psidium guajava flower’s essential oil: Molecular docking study on the human cytochrome P450 CYP2C9

Abstract

Psidium guajava L. plant is frequently utilized as therapeutic plant due to its nutritional benefits and bioactive metabolites. The current study intends to identify the chemical characterization and antioxidant activity of essential oil (EO) of freshly harvested P. guajava flowers. The EO was analyzed using GC with flame-ionization detection (FID), gas chromatography-mass spectrometry (GC-MS) along with chemometric analysis. With 98.87% of overall oil mass, 37 volatile constituents were assigned. All identified compounds were categorized into two classes including mono-(30.34%) and sesquiterpenes (68.53%). The d-limonene (26.10%), trans-β-caryophyllene (17.24%), trans-nerolidol (11.01%), and ledol (5.12%) served as predominant compounds. Using three separate methods, DPPH, ABTS, and reducing power, the free radical scavenging activity of P. guajava flower oil was assessed in comparison with ascorbic acid as a reference antioxidant. The net results revealed that EO has considerable activities with respective IC50 values of 224.53, 125.78, and 231.78 mg L−1. All main compounds (> 3.00%) were in silico studied by Molecular Operating Environment (MOE) software on human cytochrome P450 CYP2C9. The net findings showed that the tested compounds have good binding affinity ranging from ΔG at −4.43 to −5.65 kcal/mol, while ascorbic acid exhibits binding affinity with ΔG = −4.58 kcal/mol. Cubenol revealed the best binding affinity with ΔG = −5.65 kcal/ mol. The present findings verified the guava flower EO’s powerful functions. For a better knowledge of the action pathways both in vitro and in vivo, more scientific studies on this oil’s antioxidant and/or its main components in pure form were advised.