The identified set of putative targets is further compared with the existing set of experimentally validated targets, so as to estimate the performance of insilico platforms. In this study, three different Insilico Reverse Screening approaches have been employed for identifying the putative molecular targets of the bioactive principles in Black cumin (thymoquinone, alpha-hederin, dithymoquinone and thymohydroquinone) relevant to its anti-tumour functionality. The current study makes an attempt in this direction by exploiting the advancements in the Insilico reverse screening technology. sativa in cancer bioassays however, the exact mechanism of their anti-tumour action is still to be fully comprehended. Substantial evidence in multiple research studies emphasizes about the therapeutic importance of bioactive principles of N. It is used since thousands of years to treat various ailments, including cancer mainly in South Asia and Middle Eastern regions. Hence, suggest that studied compounds A and B can be a promising scaffold for rational design of novel and potential drugs against cancer.AbbreviationsCDK2 - cyclin-dependent kinase 2, OLO - Olomoucine, NW1 - Cyclohexylmethyloxy-5-Nitroso-Pyrimidine- 2, 4-Diamine, CMG - 6-O-Cyclohexylmethyl Guanine.īlack cumin (Nigella sativa) is a spice having medicinal properties with pungent and bitter odour. Results were in agreement with the earlier biochemical studies. Predicted binding affinities are comparable to known inhibitors of CDK2. We showed that these compounds (A and B) can successfully dock into the inhibitor binding pockets of human CDK2. Molecular structural model was used to we propose a structural basis of CDK2 inhibition. Studies on aristolactames and related compounds claim for their CDK2 inhibition without delineating the involved mechanism and structural basis of interaction. Recent studies have revealed two new aristolactames (compound A and B) with γ-lactame ring fused with the phenentherene ring as potent inhibitors of human Cycline Dependent Kinase2 (CDK2). Aristolochia manshuriensis has been used for centuries in Chinese medicinal system for their versatile medicinal uses.

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