An In- Silico Studies for Immunomodulatory Potential of Phytoconstituents from a Naturally Occurring Herb Nigella Sativa Download PDF

Nigella sativa L. belongs to the family of Ranunculaceae, commonly known as Black Cumin or Kalonji. It is an annual herb used as a food ingredient and spice. N. Sativa is approved by the US Food and Drug Administration (FDA) as food and by the Flavor and Extract Manufacturers Association (FEMA) as generally recognized as safe (GRAS). We aimed to identify the potent immunomodulatory phytoconstituents of N. Sativa using the in-silico studies like molecular docking. For docking assessment, two proteins 1M48, and 1P9M were used for ten active constituents (Carvacrol, p-Cymene, Dithymoquinone, Gamma himachalene, Limonene, Nigellamine C, Nigellicine, Nigellidine, alpha-Pinene, and Thymoquinone) are selected. In-silico ADME studies were also performed. The molecular docking study is done using AutodockVina 1.1.2 and visualized by BIOVIA Discovery Studio. Curcumin is chosen as the standard of natural origin, while dexamethasone and salazosulfapyridine are synthetic standards. All the phytoconstituents showed good binding affinities with 1M48 (IL-2) protein in the range of -4.3 to -7.3 kcal/mol, while on 1P9M (IL-6) protein, the binding affinities observed to be in the range of -5.2 to -9.8 kcal/mol. The in-silico ADME studies showed that these phytoconstituents have better druggability and no cytotoxicity. The current study showed that the immunomodulatory properties of N. Sativa are from Nigellamine C.