Identification of the compounds of Adhatoda vasica by gas chromatography–mass spectrometry analysis and probing: The mode of action of the compounds by in silico study

Abstract

Objective: The present study was aimed to investigate the promising compound of ethanol extracts of Adhatoda vasica against respiratory isolates by gas chromatography–mass spectrometry (GC-MS) analysis and in silico studies. Methods: The leaves of the chosen plant were extracted with ethanol, evaporated in vacuum, and stored for further study. The ethanol extract was analyzed for antibacterial activity against respiratory pathogens. To determine the dosage of the extracts against target respiratory isolates, minimal inhibitory concentration (MIC) has been determined by broth dilution method. The extract was screened to identify the promising compounds by GC-MS, and docking was performed using Schrodinger software to determine the effective of these compounds with target proteins against respiratory infections. Results: The ethanol extract of A. vasica showed promising antibacterial activity by agar diffusion method. MIC has also been determined by broth dilution method. The ethanol extract was subjected to GC-MS analysis based on the percentage of peak area, compounds were chosen for docking analysis. In silico studies had shown effective binding with target protein 2WYP (sialic acid binding protein) and 1X7Y (α-ketoacid dehydrogenase). Conclusion: The above study concludes that plant A. vasica can be used in Ayurvedic treatment and has no side effect to cure both lower and respiratory infections. Thus, we can also extend our study to drug formation.