Chemical composition, in vitro and in silico biological activities of nepeta sorgerae

Abstract

The aim of this study was to analyze phytochemical contents of Nepeta sorgerae (endemic), to evaluate biological activities corroborated by in silico studies and to present an updated overview revealing its pharmacokinetic properties by ADMET. The essential oil was analysed by GC-MS, revealing a significant presence of phenol (25.04%) and linalool (20.53%). It was determined that the methanol extract showed strong biological activities compared to other extracts. The extract was subjected to quantitative analysis using HPLC-DAD to determine the amounts of phenolic acids (quinic, vanillic, chlorogenic, tannic, syringic, rosmarinic, p-coumaric, 2-hydroxycinnamic and 4-hydroxybenzoic acids) and flavonoid (hesperidin) components. Major compounds 2-hydroxycinnamic acid (19.279 +/- 3.25 mu g analyte/mg extract), quinic acid (15.044 +/- 2.456 mu g analyte/mg extract) and p-coumaric acid (10.213 +/- 0.20 mu g analyte/mg extract) were determined in the methanol extract. According to agar well diffusion and microdilution tests, the extracts had inhibitory effects on Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae and Candida albicans. Docking studies indicated that the tested molecules exhibited similar or greater binding energy values compared to positive controls at all targets, ranging from -6.7 kcal<middle dot> mol-1 to -4.7 kcal<middle dot> mol-1. It was determined that not all compounds showed AMES toxicity (in vitro genetic toxicology) and hepatotoxicity.