Sun persuades excess ROS production in the skin, altering pro-inflammatory factors and cellular responses, thereby contributing to the progression of skin disorders and skin cancer. In this study, the non-animal, in-silico and in-vitro methods have been employed to interpret the potential of bioactive mangiferin against skin inflammation and skin cancer. In the in-silico approach, auto blind docking tool CB Dock 2 was utilized to assess and compare the efficacy of mangiferin against some conventional drugs like aspirin, diclofenac, betamethasone for inflammation and with 5-fluorouracil, docetaxel, doxorubicin, imiquimod, paclitaxel, sonidegib, vincristine and vismodegib for skin cancer. The identified PDBIDs of some target proteins of skin inflammation and cancer were - 1HD2, 1IAU, 3NT1, 2FLU, 6COX, 4PH9, 3V18, 2VCJ, 4PXA, 3OG7, 5OTE, 4UAK. Further, to evaluate the stability of the docked complexes in terms of RMSD, RMSF, H-bonds and MM/PBSA, molecular dynamic simulations were performed using the SiBioLead webserver. Subsequently, the in-vitro approach was incorporated to validate the in-silico findings. The anti-inflammatory activity of mangiferin was evaluated by human Red Blood Cells membrane stabilization method and compared to aspirin. While, its anticancer potential in comparison with doxorubicin was determined by MTT assay over skin cancer cell lines of non-melanoma carcinoma (A431), melanoma carcinoma (A375) and malignant carcinoma (B16F10). Bocompatibility study of mangiferin over HaCaT cell lines was also conducted. This study provided a comparative assessment of mangiferin against conventional drugs, demonstrating its therapeutic efficacy for skin inflammation and cancer. The findings established mangiferin as a promising alternative for managing skin disorders.
Keywords: MTT assay; Mangiferin; molecular docking; molecular simulation dynamics; skin cancer; skin inflammation.