Unlocking the anti-cancer potential of phytocompounds from essential oils extracted from Cymbopogon martini, Melaleuca alternifolia, Rosmarinus officinalis and Boswellia serrate: in-silico docking and wet lab validation

Abstract

Cymbopogon martini, Melaleuca alternifolia, Rosmarinus officinalis and Boswellia serrata are medicinal plants that include ingredients that have therapeutic and medicinal phytocompounds endowed with innumerable pharmacological and biological activities. These plants are widely known for producing herbal essential oils (EOs) that are used as traditional and complementary medicine to cure various ailments. This study aimed in-silico docking of major phytoconstituents against cancer associated cancer-related human epidermal growth factor receptor (HER2) and mammalian target of rapamycin (mTORC2) proteins as relevant targets for cancer medication development followed by wet lab validation using in vitro approach. The hydro-distillation process was used to extract the EOs from plants. Subsequently, the most dominant compounds along with some minor compounds from all EOs were docked using computational study. Subsequently, an in-vitro confirmation study was conducted to ascertain each EO's potential for anticancer effects. The (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) MTT test measured the essential oil's anti-cancer effect on HeLa cell line. A study on EO’s antioxidant properties was also conducted. The pharmacokinetic characteristics were also established. Findings from the in-silico investigation indicated a strong docking of phytochemicals against HER2 and mTORC2 cancer cell targets. The ADMET prediction tool was utilized to estimate the in-silico pharmacokinetic and drug-like characteristics of the key compounds. The observed findings shown that all phytocompounds have drug like properties. Finally, during wet lab validation, EOs were shown to exhibit robust cytotoxicity against the HeLa cell line after 24 h incubation. Moreover, EOs possess potent antioxidant properties observed by 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic) acid (ABTS), Hydroxyl Radical scavenging and Iron Chelating Assays. These foremost findings may help in the development of novel anti-proliferative treatment drugs. Therefore, more research is necessary to establish the in vivo anticancer properties of this species of Cymbopogon martinii, Melaleuca alternifolia, Rosmarinus officinalis, and Boswellia serrata in cancer cells as well as to investigate the molecular processes behind their anticancer activities.