Molecular Dynamics Simulations and Empirical Observations on Soy Lecithin Liposome Preparation

Rini Dwiastuti (Faculty of Pharmacy, Sanata Dharma University, Yogyakarta 55282 Pharmaceutical Sciences Doctoral Program, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Muhammad Radifar (Graduate School, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281 Molecular Modeling Center “MOLMOD.ORG” Yogyakarta)
Marchaban Marchaban (Faculty of Pharmacy, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Sri Noegrohati (Faculty of Pharmacy, Sanata Dharma University, Yogyakarta 55282 Faculty of Pharmacy, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Enade Perdana Istyastono (Faculty of Pharmacy, Sanata Dharma University, Yogyakarta 55282 Molecular Modeling Center “MOLMOD.ORG” Yogyakarta)

Indonesian Journal of Chemistry
Vol 16, No 2 (2016)

Soy lecithin is a phospholipid often used in liposome formulations. Determination of water and phospholipid composition is one of the problems in the liposome formulation. This study is using molecular dynamics simulation and empirical observation in producing liposome preparations. Phospholipids 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) were objected in molecular dynamics simulations using Coarse Grained Molecular Dynamics (CGMD) approaches. The result showed that the molecular dynamic simulations could be employed to predict the liposome size. The molecular dynamic simulations resulted in liposome size of 71.22 ± 2.54 nm, which was located within the range of the liposome size resulted from the empirical observations (95.99 ± 43.02 nm). Moreover, similar liposome forms were observed on both results of molecular dynamics simulations and empirical approaches.