In silico Pharmacophore Profiling of Embelia ribes and Gloriosa superba for Potential Therapeutic Applications

Traditional Plants of Medicinal Importance (TPMI) are essential components of healthcare systems in developing countries. It is estimated that, out of 300,000 plant species present in the world, only 15% have been assessed for their pharmacological potential. The complexity and high costs associated with lab-based pharmacological assessment have significantly limited the evaluation of many TPMI, restricting research primarily to a small number of plant species, further it has hindered the exploration of numerous potentially bioactive compounds present in medicinal plants. However, in silico tools emerged as a powerful alternative that enabling the large-scale screening of plant constituents in a cost-effective and time-efficient manner. Researchers can identify promising bioactive compounds and prioritize them for further in vitro and in vivo validation by leveraging computational methods like molecular docking, virtual screening, and bioinformatics-based target prediction. Bioinformatics tools like SwissADME, PubChem, and ChemSpider provide effective solutions for large-scale screening of plant bioactive compounds. Embelia ribes and Gloriosa superba, two rare indigenous plants, have been selected for in silico pharmacophore evaluation during the present course of investigation. The researchers have reported that E. ribes and G. superba, are rich repertoire of bioactive compounds, including caffeic acid, chlorogenic acid, cinnamic acid, o-cumaric acid, embelin, vanillic acid, colchicine, and colchicoside. The identification of key biological targets including MMP-9, HCAR2, SLC22A3, and ALOX5 for these bioactive compounds emphasizes their relevance in treating conditions such as papillary thyroid cancer and inflammatory diseases. Additionally, the favorable physicochemical properties, such as low tPSA values, suggest promising bioavailability and absorption, further supporting their potential as viable drug candidates.