In-silico Study of Methyl Beta D-xylopyranoside: A Spectroscopically Screened Small Molecule from Aganosma dichotoma

Abstract

Background: To develop scientific evidence of unexplored traditional plants. Methods: Standardization of leaf powder was done as per World Health Organization (WHO) guidelines, followed by fourier-transform infrared spectroscopy (FTIR) analysis to identify basic phytoconstituents. Preliminary phytochemical analysis and spectroscopic analysis was done to validate the identified phytoconstituents. Molecular docking was done to identify a small molecule, methy beta D-xylopyranoside. Results: The air-dried leaves and barks were powdered and subjected to extraction based on the polarity of solvents through soxhlation, namely, methanol, ethanol, and chloroform, to obtain four different extracts. Further, preliminary phytochemical tests and qualitative determination of the different biologically active compounds from leave powder Aganosma dichotoma using FTIR revealed the presence of different phytoconstituents. And gas chromatography-mass spectrometry of crude extracts revealed different chemical entities with varying quantities and followed by in-silico molecular docking studies of hub genes against the photochemical small molecule. Thus, the identification of different biologically active compounds in the extracts of leaves A. dichotoma warrants further biological and pharmacological studies. Conclusion: Small molecules identified from A. dichotoma have robust activity against myocardial infarction, but need to be validated through in-vitro and in-vivo studies.