A chemoinformatics study to prioritization of anticancer orally active lead compounds of pearl millet against adhesion G protein-coupled receptor
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Date
2025
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Abstract
Metastasis is the main cause of colon cancer deaths worldwide. However, due to the disease’s complexity, un
derstanding its spread and finding natural treatments remain major challenges. The study aimed to identify
therapeutic compounds in pearl millet and test them on metastatic colon cancer cell lines. The study used LC-MS
and FTIR spectroscopy to identify small compounds and their functional groups. Further, theoretical chemistry,
computational techniques, and ADMET analysis were applied for virtual screening and evaluating the pharma
cokinetics of potential bioactive candidates of pearl millet. The 55 compounds of pearl millet were identified
through the LC-MS, whereas 37 compounds were reported in PubChem database. Out of these, 15 compounds
were predicted as potential orally active leads of pearl millet. Adhesion G protein-coupled receptor F5 was found
as a potential target of these lead candidates. Further, molecular docking exhibited Tosifen ( 7.9 kcal/mol),
Sufentanil ( 6.4 kcal/mol), Pemirolast ( 6.3 kcal/mol), and Levosimendan ( 6.3 kcal/mol) have similar
binding affinity to the antineoplastics against the targeted protein. The “root mean square fluctuations (RMSFs)”
analysis and deformability graph validated the docked complexes. Additionally, a comparative cell lines study
against colon adenocarcinoma highlights Pemirolast as a promising candidate, demonstrating better activity
compared to standard antineoplastics. This computational study predicted potential anticancer compounds in
pearl millet and recommended further investigation through in vitro and in vivo studies