Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor, West Java, Indonesia.
Research Collaboration Centre for Radiopharmaceuticals Theranostic, BRIN, Jatinangor, West Java, Indonesia.
J Biomol Struct Dyn. 2024 Apr;42(6):3223-3232. doi: 10.1080/07391102.2023.2214237. Epub 2023 Jun 7.
α-Mangostin is the most abundant compound contained in the mangostin ( L.) plant which have been developed and proven to have many promising pharmacological effects. However, the low water solubility of α-mangostin causes limitations in its development in clinical purpose. To increase the solubility of a compound, a method currently being developed is to make drug inclusion complexes using cyclodextrins. This research aimed to use techniques namely molecular docking study and molecular dynamics simulation to explore the molecular mechanism and stability of the encapsulation of α-mangostin using cyclodextrins. Two types of cyclodextrins were used including β-cyclodextrin and 2-hydroxypropyl-β-cyclodextrin docked against α-mangostin. From the molecular docking results, it shows that the α-mangostin complex with 2-hydroxypropyl-β-cyclodextrin provides the lowest binding energy value of -7.99 Kcal/mol compared to β-cyclodextrin value of -6.14 Kcal/mol. The α-mangostin complex with 2-hydroxypropyl-β-cyclodextrin also showed good stability based on molecular dynamics simulation during 100 ns. From molecular motion, RDF, Rg, SASA, density, total energy analyzes, this complex shows increased solubility in water and provided good stability. This indicates that the encapsulation of α-mangostin with 2-hydroxypropyl-β-cyclodextrin can increase the solubility of the α-mangostin.Communicated by Ramaswamy H. Sarma.
α-倒捻子素是藤黄（L.）植物中含量最丰富的化合物，已被开发并证明具有许多有前途的药理作用。然而，α-倒捻子素的低水溶性限制了其在临床应用中的发展。为了提高化合物的溶解度，目前正在开发一种方法，即用环糊精制备药物包合物。本研究旨在使用分子对接研究和分子动力学模拟技术，探索环糊精包封α-倒捻子素的分子机制和稳定性。使用了两种类型的环糊精，即β-环糊精和 2-羟丙基-β-环糊精，对接α-倒捻子素。从分子对接结果来看，与β-环糊精（-6.14Kcal/mol）相比，α-倒捻子素与 2-羟丙基-β-环糊精形成的复合物具有最低的结合能值-7.99Kcal/mol。基于 100ns 的分子动力学模拟，α-倒捻子素与 2-羟丙基-β-环糊精的复合物也表现出良好的稳定性。从分子运动、RDF、Rg、SASA、密度、总能量分析来看，该复合物在水中的溶解度增加，稳定性良好。这表明，用 2-羟丙基-β-环糊精包封α-倒捻子素可以提高α-倒捻子素的溶解度。由 Ramaswamy H. Sarma 传达。
