Network pharmacology integrated with molecular docking reveals the anticancer mechanism of Jasminum sambac Linn. essential oil against human breast cancer and experimental validation by in vitro and in vivo studies.

Lakshmi, S. Gokila; Kamaraj, M.; Nithya, T. G.; Chidambaranathan, N.; Pushpalatha, G. Grace Lydial; Santhosh, P.; Balavaishnavi, B.; Mahajan, Megha

Jasminum sambac L. (J. sambac) belongs to the family Oleaceae and it is an ornamental subtropical evergreen shrub used in traditional treatments of certain ailments and diseases. This study aimed at devising an integrated strategy attempts to evaluate the bioactive components in the J. sambac essential oil (JEO) against human breast cancer. JEO extracted by distillation process and analyzed by GC–MS was subjected to screening of therapeutic components in their allegiance to the drug-likeness index. The utility and efficacy of its molecular mechanism relating to anticancer potential were probed with network pharmacology analysis. Gene ontology, pathway enrichment, and compound-target-pathway network by Cytoscape helped to harp on hub targets and pathways involved in curative action. Drawing from the network data, molecular docking analysis of selected compounds on breast cancer targets was approached. The anti-proliferative study was carried out in MCF-7 and MDA-MB-231 to evaluate the cytotoxicity of JEO. Finally, in vivo anticancer activity was verified using rat models. The results showed MDA-MB-231 cell growth was highly inhibited than the MCF-7 cell line. Alongside this in vitro trial, in situ effectiveness of JEO was evaluated using female Sprague–Dawley rat animal models. In vivo experiments and histopathological analysis showed convincing results in DMBA tumor-induced rats. The larger aim of this study is to identify the potential ingredients of the JEO in cancer apoptosis by integrating network pharmacology and experimental validation achieved to certain extent confers credence to the concept of hiring J. sambac as floral therapy in dealing with the disastrous disease.

MOLECULAR docking; ESSENTIAL oils; MOLECULAR pharmacology; JASMINE; BREAST cancer; TERPENES

Applied Biochemistry & Biotechnology, 2024, Vol 196, Issue 1, p350

0273-2289

Academic Journal

10.1007/s12010-023-04481-2