Interactions of HRLCMS-QTOF Detected Plant Metabolites of <i>Abrus precatorius</i> L. Seeds with EGFR and the Effect of Classically Detoxification Process

Abstract

Abrus precatorius L. is one of the most important medicinal plants with toxic principles which has been reported for many cases of poisoning throughout the globe. Shodhana is an important technique in Ayurveda which includes a set of procedures to detoxify the toxic herbal raw drugs. Hence three varieties of unprocessed and shodhana processed Abrus precatorius L. seeds were chosen and the hydro alcoholic extracts were prepared by maceration. These extracts were subjected to HRLCMS-QTOF analysis and the receptor-specific action of all the major components selected with the cutoff range of more than 0.2x106 counts was analyzed with GLIDE (Schrodinger 2021-1, maestro v13.6) software. Totally 570 molecules were identified in HRLCMS, and 299 molecules were docked against EGFR downloaded from the RCSB database with the crystal structure of 5XDK. The HRLCMS has revealed the presence of many unknown compounds in extracts and the major compounds identified were Indoleacrylic acid, PABA, Galangin 3- [galactosyl-(1->4), Chrysoeriol 7-O-neohesperidoside, gallic acid, calendoflaside, etc. In docking studies, the glide scores of the ligands were compared with the standard ligand 8JK and it was found that the compounds present in the extracts have shown good binding scores in comparison with the standard ligand. It is concluded that the shodhana processed seed extracts show a wide range of phytochemical variation and a notable in silico docking score and hence the raw drug after shodhana can be considered promising for research and development of cancer management therapies.