<i>In Vitro</i> Bioactivities and <i>In Silico</i> ADME Profile for Potential Biological Target Prediction of Selected Phytochemicals Using Six <i>Nepeta</i> Species

Abstract Several Nepeta species, used in traditional uses, represent sources of valuable phytochemical composition, as well as in vitro biological and in silico clinical activities. In the present study, the antioxidant and DNA protective properties of methanol: chloroform (1 : 1) extracts of six Nepeta species were evaluated by comparison with standards. In HPLC‐MS/MS analysis, the main components of the extracts were identified as rosmarinic acid, caffeic acid, chlorogenic acid, shikimic acid, and scutellarin. In the GC‐FID analysis, the highest components were palmitate and cis ‐11‐eicosenoic acid. N. aristata has the greatest total phenol and flavonoid contents. N. baytopii, N. aristata, N. italica, N. stenantha , and N. nuda exhibited the highest antioxidant activities. The N. nuda, N. aristata, N. italica , and N. trachonitica extracts were shown to have the most potent DNA protection activity. According to the result of the GC‐FID and HPLC‐MS/MS analysis of Nepeta extracts, ADMET studies of the main components of the extracts were performed. It was evaluated that palmitic acid had BBB permeability, but oleic acid was toxic. The in vitro and in silico results confirmed that Nepeta L. extracts are potential natural products.