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Degree-based topological indices and polynomials of hyaluronic acid-curcumin conjugates.
Saudi Pharmaceutical Journal ( IF 4.1 ) Pub Date : 2020-08-03 , DOI: 10.1016/j.jsps.2020.07.010
Parvez Ali 1 , Syed Ajaz K Kirmani 2 , Osamah Al Rugaie 3 , Faizul Azam 4
Affiliation  

Quantitative structure–activity relationship (QSAR) represents quantitative correlation of chemical structural features called as molecular descriptors and pharmacological activity as response endpoints. Topological index is a molecular descriptor extensively used to study QSAR of pharmaceuticals to assess their molecular characteristics by numerical computation. Theoretical assessment of drug like molecules helps to expedite the drug design and discovery process by rationalizing the lead identification, lead optimization and understanding their mechanism of actions. Therefore, in this article, we have computed the general inverse sum indeg index, ISIα,β of Hyaluronic acid-curcumin conjugates by using molecular structure analysis and edge partitioning technique. Many standard topological indices are obtained as a special case of ISIα,β. We also proposed general inverse sum indeg polynomial ISIα,β(Gn,x) of Hyaluronic acid-curcumin conjugates from which many well-known polynomials are deduced.



中文翻译:

透明质酸-姜黄素结合物的基于度的拓扑指数和多项式。

定量结构-活性关系(QSAR)表示化学结构特征(称为分子描述符)和药理活性(作为响应终点)的定量相关性。拓扑指数是一种广泛用于研究药物QSAR的分子描述符,可通过数值计算来评估其分子特性。对药物样分子的理论评估通过合理化线索识别,线索优化和了解其作用机理,有助于加快药物设计和发现过程。因此,在本文中,我们计算了广义逆和indeg指数,ISIαβ分子结构分析和边缘分配技术制备透明质酸-姜黄素结合物。作为的特殊情况,可以获得许多标准拓扑指数ISIαβ。我们还提出了一般逆和indeg多项式ISIαβGñX 玻尿酸-姜黄素结合物,从中推导许多众所周知的多项式。

更新日期:2020-08-03
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