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首页> 外文期刊>Archiv der Pharmazie >Semi-synthesis, antibacterial activity, and molecular docking study of novel pleuromutilin derivatives bearing cinnamic acids moieties
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Semi-synthesis, antibacterial activity, and molecular docking study of novel pleuromutilin derivatives bearing cinnamic acids moieties

机译：半合成，抗菌活性和含肉桂酸部分的新型胸蛋白衍生物的分子对接研究

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摘要

To develop new antibiotics owning a special mechanism, we used the molecular assembly method to synthesize a series of novel pleuromutilin derivatives containing a cinnamic acid scaffold at the C-14 side chain. We evaluated their antibacterial activity and used in silico molecular docking to study their binding mode with the target. The structure-activity relationship (SAR) study suggested that compounds with NO2 (13e), OH (13u), and NH2 (13y) appeared more active (0.0625-2 mu g/mL) in vitro against several penicillin-resistant Gram-positive bacteria and the position of the substituent on the benzene ring would affect the activity. The in vivo efficacy investigation of 13e, 13u, and 13y with once daily intragastric (i.g.) administration at 40 mg/kg for 3 consecutive days in a mouse systemic infection model showed that 13u had equal activity as valnemulin providing the mice with 60% survival, while 13e and 13y gave 30 and 40% survival, respectively. The molecular docking studies indicated that pi-pi stacking and hydrogen bond formation played important roles in improving the antibacterial activity.
机译：为了开发具有特殊机制的新抗生素，我们使用分子组装方法在C-14侧链上合成含有肉桂酸支架的一系列新型胸蛋白衍生物。我们评估了它们的抗菌活性，并用于硅分子对接，以研究它们的结合模式与靶标。结构 - 活性关系（SAR）研究表明，具有NO2（13E），OH（13U）和NH 2（13℃）的化合物在体外出现抗几种青霉素抗性革兰氏阳性的体外更活跃（0.0625-2μg/ ml）细菌和取代基在苯环上的位置会影响活性。在小鼠全身感染模型中连续3天在40mg / kg中携带每日13e，13u和13℃的体内疗效研究表明，13U具有平等的活性，作为valnemulin，提供60％存活的小鼠，而13E和13Y分别存活30％和40％。分子对接研究表明，PI-PI堆叠和氢键形成在改善抗菌活性方面发挥了重要作用。

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