Department of Chemistry, Faculty of Science, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran.
Faculty of Pharmacy, Nanotechnology Research Center, Tehran University of Medical Sciences, P.O. Box 14155-6451, Tehran, Iran.
Sci Rep. 2023 Feb 27;13(1):3323. doi: 10.1038/s41598-023-30493-3.
Spherical nanocarriers can lead to a bright future to lessen problems of virus infected people. Spherical polyethylene glycol (PEG) and spherical silica (SiO) are novel attractive nanocarriers as drug delivery agents, especially they are recently noticed to be reliable for antiviral drugs like anti-HIV, anti-covid-19, etc. Lamivudine (3TC) is used as a first line drug for antiviral therapy and the atomic view of 3TC-PEG/SiO complexes enable scientist to help improve treatment of patients with viral diseases. This study investigates the interactions of 3TC with Spherical PEG/SiO, using molecular dynamics simulations. The mechanism of adsorption, the stability of systems and the drug concentration effect are evaluated by analyzing the root mean square deviation, the solvent accessible surface area, the radius of gyration, the number of hydrogen bonds, the radial distribution function, and Van der Waals energy. Analyzed data show that the compression of 3TC is less on PEG and so the stability is higher than SiO; the position and intensity of the RDF peaks approve this stronger binding of 3TC to PEG as well. Our studies show that PEG and also SiO are suitable for loading high drug concentrations and maintaining their stability; therefore, spherical PEG/SiO can reduce drug dosage efficiently.
球形纳米载体可为解决病毒感染人群的问题带来光明的未来。球形聚乙二醇（PEG）和球形二氧化硅（SiO）是新型有吸引力的纳米载体，可用作药物递送剂，尤其是最近被认为是抗 HIV、抗新冠病毒等抗病毒药物的可靠载体。拉米夫定（3TC）被用作抗病毒治疗的一线药物，3TC-PEG/SiO 复合物的原子视图使科学家能够帮助改善病毒疾病患者的治疗效果。本研究使用分子动力学模拟研究了 3TC 与球形 PEG/SiO 的相互作用。通过分析均方根偏差、溶剂可及表面积、回转半径、氢键数量、径向分布函数和范德华能，评估了吸附机制、系统稳定性和药物浓度效应。分析数据表明，3TC 在 PEG 上的压缩程度较小，因此稳定性高于 SiO；RDF 峰的位置和强度也证实了 3TC 与 PEG 之间更强的结合。我们的研究表明，PEG 和 SiO 都适合负载高药物浓度并保持其稳定性；因此，球形 PEG/SiO 可以有效地减少药物剂量。
