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3-(肼基亚甲基)萘-2-醇衍生物的血管内皮生长因子受体-2抑制作用及抗癌活性

, VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative.

作者信息

Elkaeed Eslam B, Yousef Reda G, Elkady Hazem, Mehany Ahmed B M, Alsfouk Bshra A, Husein Dalal Z, Ibrahim Ibrahim M, Metwaly Ahmed M, Eissa Ibrahim H

机构信息

Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.

Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.

出版信息

J Biomol Struct Dyn. 2023 Sep-Oct;41(16):7986-8001. doi: 10.1080/07391102.2022.2127907. Epub 2022 Oct 2.

DOI:10.1080/07391102.2022.2127907
PMID:36184591
Abstract

In agreement with the general features of VEGFR-2 inhibitors, a new naphthalene analog (compound ) has been designed and synthesized. The inhibitory potential of compound was indicated by the proper binding and the perfect energy of -21.10 kcal/mol compared to sorafenib (-21.22) in the molecular docking studies. Next, six MD simulation studies over 100 ns (RMSD, RMSF, SASA, RoG, hydrogen bonding, and distance between the center of mass) confirmed the accurate interaction of compound with the catalytic pocket of VEGFR-2. Similarly, an MM-GBSA established proper binding showing an exact total binding energy of -36.95 ± 3.03 kcal/Mol. Additionally, the MM-GBSA experiment indicated the vital amino acids in the binding process. Types and number of interactions of compound with catalytic pocket of VEGFR-2 were determined through Protein-Ligand Interaction Profiler (PLIP). As a new compound, the DFT was employed to optimize the molecular structure of compound . The DFT experiments also verified the interaction features of compound with the VEGFR-2 active site. ADMET experiments revealed the general drug-likeness of compound Fascinatingly, the examinations were consistent with the experiments as compound inhibited the VEGFR-2 enzyme with an IC value of 37 nM. Captivatingly, compound inhibited both MCF-7 and HCT 116 cancer cells exhibiting IC values of 10.56 and 7.07 µM exhibiting excellent selectivity indexes of 9.04 and 13.50, respectively.Communicated by Ramaswamy H. Sarma.

摘要

与VEGFR - 2抑制剂的一般特征一致，设计并合成了一种新的萘类似物（化合物 ）。在分子对接研究中，化合物 的抑制潜力通过其适当的结合以及与索拉非尼（-21.22）相比-21.10 kcal/mol的完美能量得以体现。接下来，在100 ns内进行的六项分子动力学模拟研究（均方根偏差、均方根波动、溶剂可及表面积、回转半径、氢键以及质心之间的距离）证实了化合物 与VEGFR - 2催化口袋的精确相互作用。同样，MM - GBSA显示出适当的结合，总结合能精确为-36.95±3.03 kcal/mol。此外，MM - GBSA实验表明了结合过程中的关键氨基酸。通过蛋白质 - 配体相互作用分析器（PLIP）确定了化合物 与VEGFR - 2催化口袋的相互作用类型和数量。作为一种新化合物，采用密度泛函理论（DFT）优化化合物 的分子结构。DFT实验也验证了化合物 与VEGFR - 2活性位点的相互作用特征。ADMET实验揭示了化合物 的一般类药性质。有趣的是， 实验结果与 实验一致，因为化合物 以37 nM的IC值抑制VEGFR - 2酶。引人注目的是，化合物 抑制MCF - 7和HCT 116癌细胞，IC值分别为10.56和7.07 μM，选择性指数分别为9.04和13.50。由Ramaswamy H. Sarma传达。

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