一种新的1D Mn(II) 协调聚合物:合成,晶体结构,hirshfeld表面分析和分子对接研究
Atash V Gurbanov1,2,3, Fateme Firoozbakht4, Nafiseh Pourshirband5
1Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal.
Heliyon
|May 3, 2024
概括
新型金属有机协调聚合物 (MOCPs) 被合成和表征. 这些MOCP在化后形成氧化纳米粒子,并通过与雄激素受体相互作用,显示出作为抗前列腺药物的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术 纳米技术
- 药用化学 医学化学
背景情况:
- 金属有机协调聚合物 (MOCPs) 为各种应用提供了多功能结构.
- 前列腺癌是一个重大的健康问题,并且不断寻找新的治疗药物.
- 了解分子相互作用是开发向癌症治疗的关键.
研究的目的:
- 通过溶热和声化学方法合成和描述新的MOCP.
- 研究MOCPs转化为氧化纳米颗粒的研究.
- 通过分子对接来评估合成的MOCPs作为抗前列腺癌药物的潜力.
主要方法:
- MOCPs的溶热和声化学合成.
- 扫描电子显微镜 (SEM),X射线衍射 (XRD) 和FT-IR光谱用于表征.
- 密度函数理论 (DFT) 用于结构分析.
- 分子对接研究,以评估与人类雄激素受体 (AR) 的相互作用.
主要成果:
- 成功合成了一种新型的MOCP,[Mn2L(SCN) 2(OH) 2) 3·CH3OH,标记为1.
- MOCP 1 的化产生了 Mn3O4 纳米粒子.
- 分子对接揭示了MOCP和AR之间的显著相互作用能量 (-116.3 kJ mol-1),表明潜在的抗前列腺活性.
- 立体和静电相互作用被确定为关键的结合力.
结论:
- 合成的MOCP 1及其衍生的Mn3O4纳米粒子是具有良好的特征的材料.
- MOCP对人类雄激素受体具有显著的结合亲和力,这表明MOCP可能是抗前列腺癌治疗候选药物.
- 需要进一步的体内研究来证实治疗疗效.
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