Nepetanudoside B, a Potential New Food Additive Isolated From Nepeta Aristata: Antioxidant, Antibacterial, DFT, ADME/T, PASS Prediction and MTT Analysis Studies

Abstract

Nutritional problems and food shortages worldwide drive increased focus on research on new and highly effective food supplements. Nepetanudoside B (NNB), an iridoid derivative found in Nepeta species, was isolated by preparative HPLC from the active methanol fraction of Nepeta aristata. The results showed that NNB was more effective than alpha-tocopherol in reducing power and phosphomolybdenum reducing activities. On the other hand, NNB was more effective than ascorbic acid in H2O2 and superoxide anion radical scavenging activities. NNB showed effective antimicrobial activity against S. aureus, E. faecalis, and K. pneumoniae pathogens. Moreover, the NNB has high gastrointestinal absorption and low toxicity in ADME/T prediction. In the DFT study, NNB had low softness (0.181 eV-1), high hardness (2.762 eV), substantial electrophilicity value (2.179 eV), and BDE value (108.79 kcal/mol). The PASS was utilized to forecast the biological activity profiles of NNB before biological testing. In the MTT test, it was observed how different doses of NNB in the human oral fibroblast cell line affected cell viability, and it was found that NNB had no harmful effects. Therefore, NNB can be used in the food industry due to its antioxidant and antibacterial effects.