Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.
Department of Medicinal Chemistry, Faculty of Pharmacy, University of Benghazi, Benghazi, Libya.
J Biomol Struct Dyn. 2022 Oct;40(16):7351-7366. doi: 10.1080/07391102.2021.1897046. Epub 2021 Mar 9.
In this work, an attempt to identify the flavonoid content of the Libyan led to the isolation of three flavonoids 7,8-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one(GE-001), 5,7-dihydroxy-2-(3-hydroxy-4-methoxy phenyl)-4H-chromen-4-one (GE-002) and 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (GE-003), the isolated compounds were characterized using H and C-NMR techniques. A further DFT study at ωB97-XD with 6-311++G** basis set in water was conducted to calculate the isolated compounds' global and local reactivity descriptors and Fukui indices along with their antioxidant activity. The drug-likeness and bioactivity properties of the isolated compounds were estimated and discussed. Finally, GE-001, GE-002, and GE-003 were docked into HCV NS5B polymerase active siteand this was followed by molecular dynamic simulation to certify the obtained docking result and to obtain the MM-GBSA free binding energyy of the isolated compounds.
在这项工作中，试图鉴定利比亚的黄酮类化合物含量，导致分离出三种黄酮类化合物 7,8-二羟基-2-(4-羟基苯基)-4H-色烯-4-酮（GE-001）、5,7-二羟基-2-(3-羟基-4-甲氧基苯基)-4H-色烯-4-酮（GE-002）和 5,7-二羟基-3-(4-羟基苯基)-4H-色烯-4-酮（GE-003），使用 H 和 C-NMR 技术对分离得到的化合物进行了表征。在 ωB97-XD 理论水平上，采用 6-311++G** 基组在水中进行了进一步的 DFT 研究，计算了分离化合物的全局和局部反应性描述符和福井指数及其抗氧化活性。对分离得到的化合物的药物性质和生物活性进行了估算和讨论。最后，将 GE-001、GE-002 和 GE-003 对接入 HCV NS5B 聚合酶活性部位，然后进行分子动力学模拟，以验证获得的对接结果，并获得分离化合物的 MM-GBSA 自由结合能。
