In silico anticancer, antioxidant and anti-inflammatory study on GC–MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus

Erigeron multiradiatus exhibits medicinal properties and is used to treat various ailments. This study analysed hexane and chloroform extracts of the plant, collected from the Central Himalayan region, for in-silico evaluation of its anticancer, antioxidant, and anti-inflammatory properties. Phytochemical identification was done using GC–MS technique and the 3D structure of identified compounds sourced from PubChem, followed by in silico ADMET analysis and molecular docking were performed on epidermal growth factor receptor (EGFR) PDB ID 1XKK and estrogen receptor alpha (Erα) PDB ID 3ERT, alongside human myeloperoxidase (PDB ID 1MHL) and cyclooxygenase-2 (PDB ID 5IKR) to evaluate the potential of these compounds in relation to breast cancer, antioxidant and anti-inflammatory activities. In GC–MS analysis, aspidinol and n-hexadecanoic acid are common in both extracts, and the maximum percentage is covered by adamantanecarboxylic acid, heptadecyl ester (19.94%), and Bis-(3,5,5-trimethylhexyl) phthalate (20.71%) in the n-hexane and chloroform extracts, respectively. The hexane extract yields molecules with potent activity and absorption, suitable for rapid systemic action, featuring compounds like aspidinol, pivalic acid-pentafluorobenzyl ester, and thunbergol. The chloroform extract offers more stability, with compounds like aspidinol (binding affinities of − 8.6 for 1XKK and − 8.7 kcal/mol for 3ERT) and succinic acid, tridec-2-yn-1-yl pentafluorobenzyl ester (− 8.1 for 1XKK and − 7.9 kcal/mol for 3ERT) showing significant affinities to the selected breast cancer-related proteins. Notably, stigmast-5-ene and thunbergol emerge as lead candidates with effective binding affinities, − 8.4 and − 8.3 kcal/mol, respectively, against 1MHL, and − 8.2 and − 7.7 kcal/mol, respectively against 5IKR proteins. These findings suggest that the plant molecules hold significant anti-cancer, anti-inflammatory, and antioxidant potential, making them promising candidates for drug development.