Human cathelicidin LL-37 has recently attracted interest as a potential therapeutic agent, mostly because of its ability to kill a wide variety of pathogens and cancer cells. In this study, we used molecular dynamics simulation aimed to get insights that help to correlate with the antibacterial activity of previously designed LL-37 anticancer derivative (i.e. GF-17). Two independent molecular dynamics simulation involving four units of GF-17 peptide in the mixture (9:1) of 1,2-dipalmitoyl-sn-glycero-3-phosphorylethanolamine (DPPE) and 1,2-dipalmitoyl-sn-glycero-3-phosphoglycerol (DPPG), and the pure DPPG lipids were performed. Various properties of membranes such as mass density distributions, area per lipid, bilayer thickness, and lateral diffusion were examined in both systems. The results showed that the thickness of the bilayer was not affected by the presence of GF-17, while the area per lipid and lateral diffusion of lipids showed an increase. Moreover, the potential of the mean force (PMF) method was used to calculate the free energy profile for transferring GF-17 from the bulk water into both kinds of membranes. It revealed that penetration of GF-17 into the DPPG membrane was more favorable than the DPPE/DPPG membrane, and there was no energy barrier for crossing through the bilayer center. Investigation of the radius of gyration (Rg) and root mean square fluctuation (RMSF) of peptides in two membranes showed that GF-17 had more compactness and rigidity in the pure DPPG system. By examining the secondary structure of GF-17 peptide, it was seen that the α-helix, and coil structures in both DPPE/DPPG and pure DPPG membranes are dominant.

人类导管素 LL-37 最近作为一种潜在的治疗剂引起了人们的兴趣，主要是因为它能够杀死多种病原体和癌细胞。在这项研究中，我们使用了分子动力学模拟，旨在获得有助于与先前设计的 LL-37 抗癌衍生物（即 GF-17）的抗菌活性相关联的见解。两个独立的分子动力学模拟，涉及 1,2-二棕榈酰-sn-甘油-3-磷酰乙醇胺 (DPPE) 和 1,2-二棕榈酰-sn-甘油-3 混合物 (9:1) 中的四个单元的 GF-17 肽-磷酸甘油 (DPPG) 和纯 DPPG 脂质。在两个系统中都检查了膜的各种特性，例如质量密度分布、每个脂质的面积、双层厚度和横向扩散。结果表明，双层的厚度不受GF-17存在的影响，而每个脂质的面积和脂质的横向扩散显示出增加。此外，使用平均力 (PMF) 方法的潜力来计算将 GF-17 从大量水中转移到两种膜中的自由能分布。结果表明，GF-17 对 DPPG 膜的渗透比 DPPE/DPPG 膜更有利，并且没有穿过双层中心的能量屏障。对两种膜中肽的回转半径 (Rg) 和均方根波动 (RMSF) 的研究表明，GF-17 在纯 DPPG 系统中具有更高的致密性和刚性。通过检查 GF-17 肽的二级结构，发现 α-螺旋，