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Black cumin (Nigella sativa) is a spice having medicinal properties withpungent and bitter odour. It is used since thousands of years to treat variousailments, including cancer mainly in South Asia and Middle Eastern regions.Substantial evidence in multiple research studies emphasizes about thetherapeutic importance of bioactive principles of N. sativa in cancerbioassays; however, the exact mechanism of their anti-tumour action is still tobe fully comprehended. The current study makes an attempt in this direction byexploiting the advancements in the Insilico reverse screening technology. Inthis study, three different Insilico Reverse Screening approaches have beenemployed for identifying the putative molecular targets of the bioactiveprinciples in Black cumin (thymoquinone, alpha-hederin, dithymoquinone andthymohydroquinone) relevant to its anti-tumour functionality. The identifiedset of putative targets is further compared with the existing set ofexperimentally validated targets, so as to estimate the performance of insilicoplatforms. Subsequently, molecular docking simulations studies were performedto elucidate the molecular interactions between the bioactive compounds & theirrespective identified targets. The molecular interactions of one such targetidentified i.e. VEGF2 along with thymoquinone depicted one H-bond formed at thecatalytic site. The molecular targets identified in this study need furtherconfirmatory tests on cancer bioassays, in order to justify the researchfindings from Insilico platforms. This study has brought to light theeffectiveness of usage of Insilico Reverse Screening protocols to characterisethe un-identified target-ome of poly pharmacological bioactive agents inspices.

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Elucidation of molecular targets of bioactive principles of black cumin  relevant to its anti-tumour functionality - An Insilico target fishing  approach