Sridhar Amulyashree, Saremy Sadegh, Bhattacharjee Biplab
Department of Biotechnology, PES Institute of Technology, Bangalore, India.
Department of Biotechnology, Brindavan College, Bangalore, India.
Bioinformation. 2014 Nov 27;10(11):684-8. doi: 10.6026/97320630010684. eCollection 2014.
Black cumin (Nigella sativa) is a spice having medicinal properties with pungent and bitter odour. It is used since thousands of years to treat various ailments, including cancer mainly in South Asia and Middle Eastern regions. Substantial evidence in multiple research studies emphasizes about the therapeutic importance of bioactive principles of N. sativa in cancer bioassays; however, the exact mechanism of their anti-tumour action is still to be fully comprehended. The current study makes an attempt in this direction by exploiting the advancements in the Insilico reverse screening technology. 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 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. Subsequently, molecular docking simulations studies were performed to elucidate the molecular interactions between the bioactive compounds & their respective identified targets. The molecular interactions of one such target identified i.e. VEGF2 along with thymoquinone depicted one H-bond formed at the catalytic site. The molecular targets identified in this study need further confirmatory tests on cancer bioassays, in order to justify the research findings from Insilico platforms. 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.
黑种草（Nigella sativa）是一种具有药用特性的香料，气味辛辣刺鼻。数千年来，它一直被用于治疗各种疾病，主要在南亚和中东地区用于治疗癌症。多项研究中的大量证据强调了黑种草生物活性成分在癌症生物测定中的治疗重要性；然而，其抗肿瘤作用的确切机制仍有待充分理解。本研究通过利用计算机反向筛选技术的进展在这一方向上进行了尝试。在本研究中，采用了三种不同的计算机反向筛选方法来识别黑种草（百里醌、α-常春藤皂苷元、二百里醌和百里氢醌）中与抗肿瘤功能相关的生物活性成分的假定分子靶点。将所识别的假定靶点集与现有的经实验验证的靶点集进行进一步比较，以评估计算机平台的性能。随后，进行分子对接模拟研究以阐明生物活性化合物与其各自识别的靶点之间的分子相互作用。所识别的一个这样的靶点即VEGF2与百里醌的分子相互作用显示在催化位点形成了一个氢键。本研究中识别出的分子靶点需要在癌症生物测定中进行进一步的验证测试，以便证明计算机平台的研究结果。本研究揭示了使用计算机反向筛选方案来表征香料中多药生物活性剂未识别的靶点组的有效性。
