Identification of Mangifera laurina Blume potential as anticancer: An in silico study

Context: Cancer remains one of the leading causes of mortality worldwide, necessitating the development of safer and more effective therapeutic agents. Mangifera laurina, a semi-wild endemic species of mango to the Malesian region, has been recognized for its antioxidant and medicinal properties. Aims: To evaluate the bioactivity and pharmacokinetic profiles of M. laurina phytocompounds in silico against cancer-associated proteins. Methods: Ten phytochemicals identified by LC-MS were subjected to ADMET and drug-likeness prediction, protein–protein interaction analysis, molecular docking, and molecular dynamics simulations targeting MDM2, PD-L1, and HSP90. Results: Several compounds fulfilled drug-likeness criteria and exhibited favorable pharmacokinetics. Khelloside (M03) and 1-(cyclohexylmethyl)-5'-O-tritylinosine (M10) showed strong binding affinities towards MDM2 and HSP90, while 4,7,7- trimethyl-3-oxobicyclo(2.2.1)heptane-1-carboxylic acid (M08) and 4-methoxy-2-(2-methyl-2-propanyl)phenol (M09) demonstrated potential as PD-L1 inhibitors. Molecular dynamics simulations confirmed the stability of the complexes. Conclusions: The findings suggest that M. laurina compounds could serve as promising natural inhibitors of cancer-related proteins. Further in vitro and in vivo validation is warranted.