Phytochemical composition by GC–MS, Invitro Antioxidant, Insilico chemical active compound of Chromolaena odorata L. weed extract targeting EGFR as Anti Lung Cancer

Abstract

Chromolaena odorata L. is an unexploited weed that can be used in various traditional medicine systems. This study aims to identify active compounds that have effects as antioxidants from three parts of C. odorata weed leaves (LOD), stems (SOD), and roots (ROD) in vitro and silico as active ingredient candidates against lung cancer. Antioxidants were carried out using Beta Carotene Bleaching (BCB), Nitric Oxide (NO), and Cupric Ion Reducing Antioxidant Capacity (CUPRAC) methode. Identification of lung anticancer compounds with silicon molecular docking method compares Gefitinib (5GU8) protein binding affects lung cancer cell growth. From the results of identification with GC–MS from ethanol extract of C. odorata, eight metabolites were obtained, most of which were phenolic, and FT–IR profile obtained the presence of C–H, C=C, C–O, N–H, C–N, and O–H groups. In antioxidant testing with BCB, NO and CUPRAC methods showed powerful antioxidant activity in ethanol extract LOD (IC50≤50), in ethanol extract SOD with strong activity (IC50 = 50–100), and ethanol extract ROD obtained moderate activity (IC50 = 100–150). The total phenolic content (TPC) of C. odorata extracts varied significantly (P < 0.05) from 2.319–7.518±0.023–0.04 and total flavonoid content (TFC) 0.434±0.022–0.41. Pearson correlation test and principal component analysis showed the relationship between TPC and TFC of various antioxidant activity assays of C. odorata extracts. In–silico studies of eight compounds were found to fulfill Lipinski's Rule of Five, which means they have good bioavailability. The molecular docking simulation results showed that each compound had a better affinity to EGFR than Gefitinib (5GU8). Visualization showed that the compounds interacted with amino acid residues Met793, Gln791, Leu718, Thr854, Asp855, and Lys745. Toxicity testing showed that the compounds obtained were non-toxic and non-carcinogenic. The results indicate that the compounds obtained can be used as anti-lung cancer candidates through EGFR inhibition.