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This study has brought to light the effectiveness of usage of Insilico Reverse Screening protocols to characterise the un-identified target-ome of poly pharmacological bioactive agents in spices. The molecular targets identified in this study need further confirmatory tests on cancer bioassays, in order to justify the research findings from Insilico platforms. Adobe Design Suite, Symyx draw, Chemdraw, Spartan, Amber, Gaussian, VMD, Pymol, Wincoot. VEGF2 along with thymoquinone depicted one H-bond formed at the catalytic site. GPA: 3.54/4.0 2012 MS Interdisciplinary Studies: Computational. The molecular interactions of one such target identified i.e. Subsequently, molecular docking simulations studies were performed to elucidate the molecular interactions between the bioactive compounds & their respective identified targets. 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.
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The current study makes an attempt in this direction by exploiting the advancements in the Insilico reverse screening technology. Play Mann Mera song online for free or download mp3 and listen offline on Wynk. 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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