COMPREHENSIVE PHYTOCHEMICAL SCREENING AND MOLECULAR DOCKING OF NIGELLA SATIVA EXTRACT FOR POTENTIAL ACTIVITY

Abstract

This study evaluate the impact of solvent such as ethanol and water. As in this study the extraction of flower part is performed in hydro alcoholic solvent, the extract contain a mixture and water, which helps extract both polar and non polar compounds.Additionally, protein ligand modeling studies were conducted to examine how these compounds interacted with therapeutic target proteins. The objective is to investigate how Nigella Sativaseeed extract might be used for development of herbal formulations havingwide range of medicinal benefits. Ascertain the presence of distinct phytochemicals using both quantitative and qualitative tests, the seeds extract was made using ethanol, water, and  hydro-alcoholic solvent system. Ethanol extracts generally yield moderate amounts of alkaloids and flavonoids, while water extracts excel in flavonoids and saponins. Hydroalcoholic extracts often show slightly higher yields for compounds like saponins and terpenoids and flavonoids compared to ethanol and water extracts. Water and hydroalcoholic extracts have relatively similar yields for tannins, with water showing a marginally higher yield. Glycosides and steroids, however, are more effectively extracted in hydroalcoholic solvents. Overall, water is particularly effective for saponin and tannins, while hydroalcoholic extracts provide a balanced yield across various compounds, showing better extraction for flavonoids, terpenoids and steroids. The Docking study were performed on all the molecules with the PdB IDs (3VXI, 4K7A, 2XFH) and there results are arranged as per the dock score is on the top. Based on their docking scores and binding energies, which are similar to those of the reference molecules, the compounds shows potential as Anti-oxidant, Anti-Alopecia and Anti-fungal activity agents. Thymoquinone showed the strongest binding affinity, significantly surpassing Ascorbic acid, for Anti-alopecia activity Thymoquinone outperformed Minoxidil, indicating its potential as a better agent for alopecia treatment and for Anti-fungal activity Thymoquione again showed the highest docking score, surpassing Clotrimazole in binding affinity. However, the compounds showed some limitations in terms of ADME properties, which could hinder their oral bioavailability. Further studies, including in vitro and in vivo testing, are required to validate the pharmacological potential of these compounds and to address their bioavailability challenges.