Exploring the Antioxidant and Antiproliferative Properties of Flacourtia indica Extracts on Lung Cancer Cells: A Comprehensive Analysis Utilizing GC-MS, Molecular Docking, and PASS Analysis.

Abstract

Abstract Background The study aimed to explore the anti-proliferative potential against a lung cancer cell line for the first time, alongside investigating phytochemical composition, antioxidant activity, and conducting GCMS analysis of Flacourtia indica extracts. This was supplemented by in-silico molecular docking and PASS prediction study for selected compounds. Traditionally decoctions of Flacourtia indica are utilized as anti-helminthic and antibacterial in Bangladesh. Multiple studies have shown its antioxidant, antibacterial, and anti-colorectal cancer effects. Methods The aerial plant was extracted with n-hexane, chloroform, and methanol in order of polarity and the phytoconstituents were determined by GC-MS spectroscopy techniques. MTT assay was used to measure lung cancer cell line viability to determine extract's anti-proliferative effect. The phenolic, flavonoid, antioxidant content analysis was carried out by spectroscopic method. The antineoplastic (breast cancer) potential of selected phytoconstituents were unveiled using the PASS program. Molecular docking analysis further assessed the binding affinity of these bioactive compounds with proteins including topoisomerase II, calvasculin, porin, and TP53. Results GCMS analysis of crude chloroform extract revealed Cyclopropanepentanoic acid, 2-undecyl-, methyl ester (13.072%), phytol (12.667%), benzene,1,2,4-trimethyl, decane, pentadecanoic acid,14-methyl, and 9,12-Octadecanoic acid, methyl ester, and 20 other components. Total phenolics and flavonoids in crude chloroform extract are 2.3882 ± 1.47 mg/gm Gallic acid equivalent and 99.167 ± 32.842 mg/gm quercetin equivalent. The crude chloroform extract (CCE) has antioxidant properties, with IC50 values of 38.691 ± 0.582 µg/mL for DPPH scavenging and 59.81 ± 0.272 µg/mL for iron reducing methods, and 148.75 ± 1.25 mg/gm for catechine antioxidants. The in-silico PASS prediction analysis of the prominent compounds were also carried out against different cell line of lung cancer. The Pa value ranges from 0.502 to 0.639 revealed considerable anti-proliferative activity of the constituents. Compared to tamoxifen as positive control, crude chloroform extract (CCE) inhibited lung-cancer cell proliferation by 22.87%. Molecular docking of discovered chemicals to four proteins supported the anti-carcinogenic theory. Conclusion This comprehensive study provides valuable insights into the anti-carcinogenic potential of Flacourtia indica extracts, particularly against lung cancer cell lines. Further research is warranted to explore its therapeutic potential and pave the way for the development of novel anti-cancer agents derived from natural sources