| Summary: | Abstract Background Mangiferin is a C-glycoside xanthone molecule having a wide range of therapeutic properties. Hence, the present study aims to understand the efficacy of mangiferin against colorectal cancer (CRC) and to elucidate the mechanisms of action of mangiferin on colorectal cancer. Method The molecular mechanism of mangiferin against colorectal cancer was studied using Autodock Vina software. Pharmacophore analysis of mangiferin concerning five COX-2 inhibitor drugs was carried out using the PharmaGist server to analyze the possibility of using mangiferin as a COX-2 inhibitor. In vitro analysis of Mangiferin against various cancer cell lines was performed. Results The molecular mechanism of action of mangiferin against CRC was assessed by docking with multiple target proteins involved in the progression of CRC. Docking studies showed good binding scores (kcal/mol) ranging from − 10.3 to − 6.7. Mangiferin showed a good affinity towards enzymes like COX-2 and LA4H involved in Arachidonic acid (AA) metabolism with a binding score(kcal/mol) of − 10.1 and − 10.3 respectively. The pharmacophore feature assessment of mangiferin was done for COX-2 inhibitor drugs, which further confirmed that mangiferin poses the same pharmacophore feature as that of COX-2 inhibitor drugs. Furthermore, the binding affinity of mangiferin was compared with five COX-2 inhibitor drugs to prove its efficacy as an inhibitor. Mangiferin also had a cytotoxic effect against colorectal cancer (HT 29), cervical cancer (HeLa), and breast cancer (MCF 7) cell lines. The study could establish that Mangiferin might be a promising candidate for the treatment of colorectal cancer. Conclusion In short, these studies exploited the possibility of mangiferin as a lead molecule to develop anticancer/anti-inflammatory drugs for the treatment of CRC.
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