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作为抗癌和抗菌剂的新型pyrazoline-piperazine合物:整合合成,体外,QSAR,分子对接和MD模拟研究
Himanshu Singh1, Rajnish Kumar1, Avijit Mazumder1
1Noida Institute of Engineering and Technology (Pharmacy Institute), Greater Noida, U.P. 201306, India.
Bioorganic chemistry
|June 29, 2025
概括
新型合成化合物显示出强大的抗癌,抗菌和抗氧化活性. 化合物9b,9m和9w在肺癌细胞中表现出显著的细胞毒性,在体外和内研究中表现优于多克索鲁比辛.
科学领域:
- 药用化学 医学化学
- 计算化学计算化学
- 药理学 药理学是指药理学的学科.
背景情况:
- 自由基有助于细胞损伤和癌症的发展.
- 抗氧化剂水平与抗菌活性相关.
- 新型pyrazole衍生品提供潜在的治疗应用.
研究的目的:
- 用Pyrazole和Piperazine部分合成新的乙衍生物.
- 评估合成化合物的抗癌,抗菌和抗氧化潜力.
- 研究in silico属性,包括ADMET,分子对接和动态模拟.
主要方法:
- 在体外使用MTT测定对A549人类肺癌细胞系进行抗癌查.
- 在体外抗菌和抗氧化活性评估.
- 在研究包括ADMET预测,分子对接和分子动力学模拟.
主要成果:
- 所有合成的化合物 (9a-z) 都表现出强大的偏好抑制肺癌细胞.
- 化合物9b,9m和9w与多克索鲁比辛 (IC509.45μM) 相比,显示出更高的细胞毒性 (IC50值为3.78,4.43和7.80μM).
- 这些强效化合物还表现出显著的抗菌和抗氧化活性,得到了与蛋白结合亲和性和与蛋白相互作用的 in silico 发现的支持 (EGFR,KAS III,PrxV).
结论:
- 新型合成的乙衍生物具有显著的抗癌,抗菌和抗氧化特性.
- 化合物9b,9m和9w被确定为进一步药物开发的有希望的主要候选物.
- 在 silico 研究证实了 in vitro 发现,强调了这些化合物的潜力作为多目标治疗剂.
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