Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236 Lodz, Poland.
Department of Biotechnology, Ranchi-Purulia Road Campus, Sidho-Kanho-Birsha University, Purulia 723104, West Bengal, India.
Molecules. 2024 Aug 12;29(16):3824. doi: 10.3390/molecules29163824.
Cilostazol is a phosphodiesterase III inhibitor characterized by poor solubility. This limitation can be overcome by using a drug carrier capable of delivering the drug to the target site. Cyclodextrins are essential as drug carriers because of their outstanding complexation abilities and their capacity to improve drug bioavailability. This study comprises two stages: The first involves verifying different cyclodextrins and their complexation abilities towards cilostazol. This was accomplished using molecular docking simulations (MDS) and density functional theory (DFT). Both techniques indicate that the largest Sulfobutyl Ether-β-Cyclodextrin forms the most stable complex with cilostazol. Additionally, other important parameters of the complex are described, including binding sites, dominant interactions, and thermodynamic parameters such as complexation enthalpy, Gibbs free energy, and Gibbs free energy of solvation. The second stage involves a binding study between cilostazol and Phosphodiesterse3 (PDE3). This study was conducted using molecular docking simulations, and the most important energetic parameters are detailed. This is the first such report, and we believe that the results of our predictions will pave the way for future drug development efforts using cyclodextrin-cilostazol complexes as potential therapeutics.
西洛他唑是一种磷酸二酯酶 III 抑制剂，其特点是溶解度差。可以使用能够将药物递送到靶部位的药物载体来克服这一限制。环糊精是药物载体的重要组成部分，因为它们具有出色的络合能力和提高药物生物利用度的能力。本研究包括两个阶段：第一阶段涉及验证不同的环糊精及其对西洛他唑的络合能力。这是通过分子对接模拟 (MDS) 和密度泛函理论 (DFT) 来完成的。这两种技术都表明，最大的磺丁基醚-β-环糊精与西洛他唑形成最稳定的配合物。此外，还描述了配合物的其他重要参数，包括结合部位、主要相互作用以及热力学参数，如络合焓、吉布斯自由能和溶剂化吉布斯自由能。第二阶段涉及西洛他唑与磷酸二酯酶 3 (PDE3) 之间的结合研究。这项研究是通过分子对接模拟进行的，并详细介绍了最重要的能量参数。这是首例此类报告，我们相信我们的预测结果将为使用环糊精-西洛他唑配合物作为潜在治疗药物的未来药物开发工作铺平道路。
