Bio-molecular investigation of plant species Echinops sahyadricus S.More, F.Conti & H.S. Bhosale from Western Ghats

Abstract: As Western Ghats have tremendous variation in climatic conditions, soil nature, and topography there is a chance of getting biochemical and molecular variation in populations of E. sahyadricus and E. echinatus about their locations within Northern Western Ghats. Genus Echinops L. has traditional medicinal applications therefore biochemical and medicinal study of Echinops sp. from Western Ghats could be a potential source of medicinal application in treatments of inflammation, pain, fever, diabetes, and ailments related to the respiratory tract, etc. Therefore, isolating and characterizing the biological activities of extracts obtained from these species is essential. Identification, visualization, and analysis of certain secondary metabolites can be processed through in-vitro qualitative screening and in-silico procedures. The compounds acquired from the experimental process have undergone meticulous analysis utilizing the advanced techniques of Liquid Chromatography-Mass Spectrometry (LC-MS) and Gas Chromatography-Mass Spectrometry (GC-MS). These comprehensive analytical methodologies have unveiled the intricate composition of these compounds, shedding light on their molecular structures and properties.  Employing molecular docking techniques, the virtual compounds that have been generated based on common molecular scaffolds will be systematically docked with specific protein targets. This process will elucidate these compounds' potential binding modes and affinity towards the selected protein targets. Thus, docking studies will not only provide insights into the possible interactions but also offer a glimpse into the structural compatibility within the binding pockets of the proteins. This dynamic perspective is essential for understanding the long-term viability of these interactions and their potential as candidates for further development. Ultimately, this comprehensive study paves the way for the identification and characterization of a plethora of diverse molecules derived from botanical sources, opening up new avenues for drug discovery, biotechnology, and beyond.

Keywords: Western Ghats, Echinops sahyadricus, Liquid Chromatography-Mass Spectrometry (LC-MS), Gas Chromatography-Mass Spectrometry (GC-MS), molecular docking.