Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Akm Moyeenul Huq, Aisha Tufail, Saiful Nizam Tajuddin, Normaiza Binti Zamri, Mohd Fadhlizil Fasihi Mohd Aluwi
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引用次数: 0
摘要
埃及伊蚊是登革热病毒的主要传播媒介,登革热病毒可导致登革热、登革出血病和登革休克综合症。目前还没有治疗登革热病毒的抗病毒药物,登革热病毒每年导致数千人死亡,数百万人受到感染。丹毒-3 NS5 MT酶是开发新的、高效的登革热治疗方法的一个可能靶点。因此,研究人员使用硅学方法研究了黑升麻醌类化合物,以寻找天然的抗登革热化合物。利用 Discovery Studio 软件对莴苣醌和目标蛋白 DENV-3 NS5 MTase 的活性位点进行了硅学对接。此外,还评估了先导化合物的可药性和药代动力学。就与靶蛋白活性位点结合的能力而言,Dithymoquinone与参比化合物相当。ADMET 分析和药物相似性结果表明,二氢喹诺酮符合药物相似性要求和 Lipinski 原则。目前的研究表明,来自 N. sativa 的二硫代二氢醌具有抗登革热病毒的活性,建议进一步进行药物开发和登革热治疗优化。
Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase.
Aedes aegypti is the primary vector for the transmission of the dengue virus, which causes dengue fever, dengue hemorrhagic illness and dengue shock syndrome. There is now no antiviral medication available to treat DENV, which kills thousands of people each year and infects millions of individuals. A possible target for the creation of fresh and efficient dengue treatments is the DENV-3 NS5 MTase. So, Nigella sativa quinones were examined using in silico methods to find natural anti-DENV compounds. The in silico docking was conducted utilising the Discovery Studio software on the quinones of N. sativa and the active site of the target protein DENV-3 NS5 MTase. In addition, the druggability and pharmacokinetics of the lead compound were assessed. Dithymoquinone was comparable to the reference compound in terms of its ability to bind to the active site of target protein. Dithymoquinone met the requirements for drug likeness and Lipinski's principles, as demonstrated by the ADMET analysis and drug likeness results. The current study indicated that the dithymoquinone from N. sativa had anti-DENV activity, suggesting further drug development and dengue treatment optimisation.Communicated by Ramaswamy H. Sarma.
期刊介绍:
The Journal of Biomolecular Structure and Dynamics welcomes manuscripts on biological structure, dynamics, interactions and expression. The Journal is one of the leading publications in high end computational science, atomic structural biology, bioinformatics, virtual drug design, genomics and biological networks.