Biological evaluation of the natural compound β-cyclocitral in lung cancer cells: Insights from DFT, molecular docking, ADME/T, and antimicrobial assessment

The various volatile components of plants are valuable potential agents for use in the food, cosmetics, and health industries. In terms of natural resources, it is very important to investigate the biochemical activities of compounds such as β-cyclocitral, which are found in various higher plants, aquatic plants, and some microorganisms and have not yet been extensively investigated. Herein, the cytotoxic effects of β-cyclocitral, a volatile component, on lung cancer and its antioxidant and antimicrobial properties were investigated. For this purpose, the cytotoxic impacts of β-cyclocitral on lung cancer (A549) and normal lung (BEAS-2B) cells were investigated via an MTT assay. In addition, its effects on cell morphology were examined via fluorescent staining. Utilizing the disc diffusion method, the inhibition effects on Bacillus subtilis subsp. spizizenii, Klebsiella aerogenes, B. megaterium, K. pneumoniae, Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Candida albicans were examined to ascertain the molecule’s antimicrobial activity. Different methods were also employed to investigate the antioxidant capacity. Furthermore, β-cyclocitral’s pharmacokinetic characteristics using ADME/T were examined, as well as its molecular docking with proteins and enzymes such as tumour necrosis factor-α (TNF-α), xanthine oxidase, NLRP3, carbonic anhydrase IX, α-amylase, and elastase. As a result, it was found that β-cyclocitral exhibited antimicrobial properties at low concentrations. However, it demonstrated a weak antioxidant profile. In addition, it has been identified that this molecule possesses weak cytotoxic properties (IC50: 160.90) on A549 cells. Moreover, the fact that the compound yields high docking scores with xanthine oxidase, NLRP3 PYD, and pancreatic α-amylase may indicate that it has biological activity related to the modulation of oxidative stress, inflammatory responses, and glucose metabolism.