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新型可可碱基衍生物作为高效血管内皮生长因子受体-2（VEGFR-2）抑制剂的鉴定：设计、半合成、生物学评价及研究

Identification of new theobromine-based derivatives as potent VEGFR-2 inhibitors: design, semi-synthesis, biological evaluation, and studies.

作者信息

Eissa Ibrahim H, Yousef Reda G, Elkady Hazem, Elkaeed Eslam B, Alsfouk Aisha A, Husein Dalal Z, Ibrahim Ibrahim M, Elhendawy Mostafa A, Godfrey Murrell, Metwaly Ahmed M

机构信息

Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University Cairo11884 Egypt

Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University Riyadh 13713 Saudi Arabia.

出版信息

RSC Adv. 2023 Aug 2;13(33):23285-23307. doi: 10.1039/d3ra04007k. eCollection 2023 Jul 26.

DOI:10.1039/d3ra04007k
PMID:37538515
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10395314/
Abstract

This study aimed to design anticancer theobromine derivatives inhibiting VEGFR-2. The new compounds were tested to evaluate their effectiveness against MCF-7 and HepG2 cancer cell lines. Among these compounds, 15a showed the highest cytotoxicity against HepG2, with an IC value of 0.76 μM, and significant anti-proliferative effects on MCF-7, with an IC value of 1.08 μM. Notably, the selectivity index of 15a against the two cancer cells was 98.97 and 69.64, respectively. Moreover, 15a demonstrated potent VEGFR-2 inhibitory activity (IC = 0.239 μM). Further investigations revealed that 15a induced apoptosis in HepG2 cells, significantly increasing early-stage and late-stage apoptosis percentages from 3.06% and 0.71% to 29.49% and 9.63%, respectively. It also upregulated caspase-3 and caspase-9 levels by 3.45-fold and 2.37-fold, respectively compared to control HepG2 cells. Additionally, 15a inhibited the migration and wound healing ability of HepG2 cells. Molecular docking confirmed the binding affinities of the semi-synthesized compounds to VEGFR-2, consistent with results. Several computational analyses (DFT, MD simulations, MM-GBSA, PLIP, and essential dynamics) supported the stability of the 15a-VEGFR-2 complex. Overall, the biological and computational findings suggest that compound 15a could be a promising lead compound for the development of a novel apoptotic anticancer agent.

摘要

本研究旨在设计抑制血管内皮生长因子受体-2（VEGFR-2）的抗癌可可碱衍生物。对这些新化合物进行了测试，以评估它们对MCF-7和HepG2癌细胞系的有效性。在这些化合物中，15a对HepG2显示出最高的细胞毒性，IC值为0.76 μM，对MCF-7具有显著的抗增殖作用，IC值为1.08 μM。值得注意的是，15a对这两种癌细胞的选择性指数分别为98.97和69.64。此外，15a表现出强大的VEGFR-2抑制活性（IC = 0.239 μM）。进一步的研究表明，15a诱导HepG2细胞凋亡，使早期和晚期凋亡百分比分别从3.06%和0.71%显著增加到29.49%和9.63%。与对照HepG2细胞相比，它还分别使半胱天冬酶-3和半胱天冬酶-9水平上调了3.45倍和2.37倍。此外，15a抑制了HepG2细胞的迁移和伤口愈合能力。分子对接证实了半合成化合物与VEGFR-2的结合亲和力，与结果一致。几项计算分析（密度泛函理论、分子动力学模拟、分子力学广义玻恩表面面积法、蛋白质-配体相互作用剖析和主成分动力学分析）支持了15a-VEGFR-2复合物的稳定性。总体而言，生物学和计算结果表明，化合物15a可能是开发新型凋亡抗癌药物的有前景的先导化合物。

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()--(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies.()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()-()()-()-()-()-()-()-()-()-()-()--(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies.
用于开发合成以抑制酪氨酸激酶受体的新型化合物的计算机辅助药物设计方法。
Curr Top Med Chem. 2025;25(10):1141-1164. doi: 10.2174/0115680266312422240712053821.
Molecules. 2022 Nov 9;27(22):7719. doi: 10.3390/molecules27227719.
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Discovery of New VEGFR-2 Inhibitors: Design, Synthesis, Anti-Proliferative Evaluation, Docking, and MD Simulation Studies.新型 VEGFR-2 抑制剂的发现：设计、合成、抗增殖评价、对接和 MD 模拟研究。
Molecules. 2022 Sep 21;27(19):6203. doi: 10.3390/molecules27196203.
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, VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative.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
J Biomol Struct Dyn. 2023 Sep-Oct;41(16):7986-8001. doi: 10.1080/07391102.2022.2127907. Epub 2022 Oct 2.
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Anti-cancer and immunomodulatory evaluation of new nicotinamide derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: and studies.新型烟酰胺衍生物作为潜在 VEGFR-2 抑制剂和凋亡诱导剂的抗癌和免疫调节评价： 和 研究。
J Enzyme Inhib Med Chem. 2022 Dec;37(1):2206-2222. doi: 10.1080/14756366.2022.2110868.
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A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease.针对 SARS-CoV-2 主蛋白酶的天然潜在抑制剂的多阶段计算机研究。
Int J Mol Sci. 2022 Jul 29;23(15):8407. doi: 10.3390/ijms23158407.
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Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4,5-dihydropyrazoles as anticancer agents with potential EGFR inhibitory activity.设计、合成、体外生物学评估及新型 3-(萘-1-基)-4,5-二氢吡唑类化合物作为具有潜在 EGFR 抑制活性的抗癌剂的分子建模研究。
Sci Rep. 2022 Jul 27;12(1):12821. doi: 10.1038/s41598-022-15050-8.
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Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects.基于烟酰胺的新型衍生物的设计、合成、对接、DFT、MD 模拟研究：体外抗癌和 VEGFR-2 抑制作用。
Molecules. 2022 Jul 19;27(14):4606. doi: 10.3390/molecules27144606.
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Design, synthesis and molecular docking of new fused 1-pyrroles, pyrrolo[3,2-]pyrimidines and pyrrolo[3,2-][1, 4]diazepine derivatives as potent EGFR/CDK2 inhibitors.新型融合 1-吡咯、吡咯并[3,2-]嘧啶和吡咯并[3,2-][1,4]二氮杂䓬衍生物的设计、合成及分子对接：作为有效的 EGFR/CDK2 抑制剂。
J Enzyme Inhib Med Chem. 2022 Dec;37(1):1884-1902. doi: 10.1080/14756366.2022.2096019.
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Design and synthesis of thiazolidine-2,4-diones hybrids with 1,2-dihydroquinolones and 2-oxindoles as potential VEGFR-2 inhibitors: anticancer evaluation and studies.噻唑烷-2,4-二酮类衍生物与 1,2-二氢喹啉酮和 2-氧代吲哚的设计与合成及其作为潜在 VEGFR-2 抑制剂的抗癌活性评价与研究
J Enzyme Inhib Med Chem. 2022 Dec;37(1):1903-1917. doi: 10.1080/14756366.2022.2085693.
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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies.发现新型烟酰胺类凋亡血管内皮生长因子受体-2 抑制剂：虚拟筛选、合成、抗增殖、免疫调节、ADMET、毒性和分子动力学模拟研究。
J Enzyme Inhib Med Chem. 2022 Dec;37(1):1389-1403. doi: 10.1080/14756366.2022.2070744.