In silico analysis on macroalgae metabolites against skin cancer protein, phylogenetic and statistical analysis

Abstract

Anti-skin cancer potential of the macroalgae of Halimeda spp was tested against a skin cancer protein of 4,5-Diarylisoxazole Hsp90 Chaperone by in silico docking method About 32 secondary metabolites of Halimeda spp. reported from previous studies were checked against the skin cancer protein of Hsp90 using the tool of Arguslab 4.0.1. To find out the relevance among skin cancer and other cancers, a phylogenetic tree was constructed for the skin cancer proteins and other cancer proteins. The association among the retention time, the molecular weight of the tested compounds, and docking run were tested using Pearson correlation analysis by Minitab tool. The result exhibited that most of the tested active principles are possessing considerable binding energy. Among them, the highest was recorded for 1,2-Benzenedicarboxylic acid, butyl octyl ester of -14 kcal followed by Phthalic acid, butyl hexyl ester of -13 kcal. From the remaining four compounds showed -12 kcal, 14 compounds expressed -11 kcal and the other compounds possessed -10, -9, -8, and -4 kcal of binding energy. The phylogenetic tree revealed that the relationship of skin cancer having 100% similarity with other cancer protein of wild and home animals, 96% similarity with oral, lung and cervical cancers and 90% similarity with breast cancer protein in human. The correlation analysis showed that the positive association among the retention time, molecular weight of the compounds, and docking run. This study concludes that the Halimeda spp is the right candidate for culminating skin cancer and recommends further studies to establish the potential.