Identification, ADMET evaluation and molecular docking analysis of Phytosterols from Banaba (Lagerstroemia speciosa (L.)Pers) seed extract against breast cancer.

Abstract

Lagerstroemia speciosa (L.) Pers., (Lythraceae), commonly called Banaba, is a native plant of Southeast Asia and is widely used in the treatment of diabetics, obesity, kidney diseases, and other inflammatory disorders. L. speciosa consists of several phytoconstituents like glycosides, flavones, corosolic acid, ellagic acids, triterpenes, tannins, which are reported to be present in leaves, stem, flowers, fruit, bark, and roots. This paper presents an investigation on the binding interaction of phytosterols derivatives identified from the ethanolic extract of Lagerstroemia speciosa seeds against breast cancer target protein. The ethanolic extracts Lagerstroemia speciosa seeds were analyzed via GC-MS for the identification of their chemical constituent. In silico methods are adopted to predict ADME parameters, pharmacokinetic properties, drug-likeliness, and acute toxicity of the identified phytosterols molecules. Molecular docking analysis of the phytosterols was performed against three breast cancer targets. A total of 29 compounds were identified from the extract by GC-MS analysis, among which four phytosterols derivatives namely cholesterol margarate, 7-dehydrodiosgenin, Stigmastan-3,5-diene, and γ-sitosterol have been considered for the present study. These phytosterols are identified as non-toxic, non-carcinogenic, and non-mutagenic. Molecular docking studies reveal the extent of molecular interaction with breast cancer targets. The outcomes of the investigation suggest that the phytosterols obtained from the ethanolic seed extract of Lagerstroemia speciosa could act as a promising candidate against breast cancer.