Hithaishi, M. Nayak, Supriya, H.P. and Shailasree Sekhar
Abstract
Pterocarpus santalinus with traditional therapeutic uses for ailments including digestive problems, skin diseases, wound-healing and as anti-inflammatory among a few was identified for metabolomics and anticancer capacity studies. The metabolites from the bark were sequentially fractionated using hexane, chloroform and methanol. Total phenolics contents of 21.3 mg for 25g of bark in methanol extract with IC50 for DPPH free radical scavenging capacity at 55mg. The metabolomics by LC-MS/MS TOF reported several metabolites and 10 molecules were identified. Molecular Schrodinger docking of metabolites revealed them as potential inhibitors of with no lysine kinase-1 protein with salt bridges and hydrogen bonding. The present study identifies Protocatechuic acid and Ferulic acid with best ability to inhibit WNK-1 substantiating its anti-breast cancer capacity. The parameters of drug-likeliness, gastrointestinal properties as represented by their capacity to be membrane permeable, absorbable by the intestine and oral bioavailability are reported. These ligands did not have the capacity to cross blood brain barrier and thus had less capacity of causing toxicity to central nervous system. The Lipinskiâs rule of five for the 10 metabolites reported no violations, the necessary hydrogen bond acceptors and donors.