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一种新型二茂铁衍生物的合成、结构表征、密度泛函理论计算、分子对接及分子动力学模拟，以揭示其潜在的抗肿瘤活性。

Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity.

作者信息

Hammoud Mohamed M, Khattab Muhammad, Abdel-Motaal Marwa, Van der Eycken Johan, Alnajjar Radwan, Abulkhair Hamada S, Al-Karmalawy Ahmed Ali

机构信息

Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia.

Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt.

出版信息

J Biomol Struct Dyn. 2023 Jul;41(11):5199-5216. doi: 10.1080/07391102.2022.2082533. Epub 2022 Jun 8.

DOI:10.1080/07391102.2022.2082533
PMID:35674744
Abstract

In this article, we describe a set of subsequent five-steps chemical reactions to synthesize a ferrocene derivative named 1-(5-(diphenylphosphaneyl)cyclopenta-1,3-dien-1-yl)ethyl)imino)-1,3-dihydroisobenzofuran-5-yl)methanol (). Structural characterization of and its intermediate products was also performed and reported to attest to their formation. A molecular docking study was performed to propose the novel synthesized ferrocene derivative () as a potential antitumor candidate targeting the mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1. The computed docking score of () at -9.50 kcal/mol compared to the native anticancer staurosporine at -8.72 kcal/mol postulated a promising anticancer activity. Also, molecular dynamics (MD) simulations were carried out for 500 ns followed by MM-GBSA-binding free energy calculations for both the docked complexes of ferrocene and staurosporine to give more deep insights into their dynamic behavior in physiological conditions. Furthermore, DFT calculations were performed to unravel some of the physiochemical characteristics of the ferrocene derivative (). The quantum mechanics calculations shed the light on some of the structural and electrochemical configurations of () which would open the horizon for further investigation. HighlightsThe synthesis of a ferrocene derivative named 1-(5-(diphenylphosphaneyl)cyclopenta-1,3-dien-1-yl)ethyl)imino)-1,3-dihydroisobenzofuran-5-yl)methanol () was described.Structural characterizations of ferrocene derivative () and its intermediate products were also performed.DFT calculations, molecular docking, molecular dynamics, and MM-GBSA calculations were carried out.Computational studies revealed the antitumor potential of ferrocene derivative () through targeting and inhibiting mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1.Communicated by Ramaswamy H. Sarma.

摘要

在本文中，我们描述了一组后续的五步化学反应，以合成一种名为1-(5-(二苯基膦基)环戊-1,3-二烯-1-基)乙基)亚氨基)-1,3-二氢异苯并呋喃-5-基)甲醇的二茂铁衍生物（）。还对及其中间产物进行了结构表征并予以报道，以证实它们的形成。进行了分子对接研究，提出新合成的二茂铁衍生物（）作为靶向有丝分裂原活化蛋白（MAP）激酶相互作用激酶（Mnk）1的潜在抗肿瘤候选物。（）的计算对接分数为-9.50 kcal/mol，而天然抗癌药物星形孢菌素的对接分数为-8.72 kcal/mol，这表明其具有有前景的抗癌活性。此外，进行了500 ns的分子动力学（MD）模拟，随后对二茂铁和星形孢菌素的对接复合物进行了MM-GBSA结合自由能计算，以便更深入地了解它们在生理条件下的动态行为。此外，进行了DFT计算，以揭示二茂铁衍生物（）的一些物理化学特性。量子力学计算揭示了（）的一些结构和电化学构型，这将为进一步研究开辟道路。重点描述了一种名为1-(5-(二苯基膦基)环戊-1,3-二烯-1-基)乙基)亚氨基)-1,3-二氢异苯并呋喃-5-基)甲醇的二茂铁衍生物（）的合成。还对二茂铁衍生物（）及其中间产物进行了结构表征。进行了DFT计算、分子对接、分子动力学和MM-GBSA计算。计算研究表明，二茂铁衍生物（）通过靶向和抑制有丝分裂原活化蛋白（MAP）激酶相互作用激酶（Mnk）1具有抗肿瘤潜力。由拉马斯瓦米·H·萨尔马传达。

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