Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA, 92618, USA.
H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.
Sci Rep. 2019 Mar 11;9(1):4148. doi: 10.1038/s41598-019-40574-x.
Ajwain (Trachyspermum ammi) belongs to the family Umbelliferae, is commonly used in traditional, and folk medicine due to its carminative, stimulant, antiseptic, diuretic, antihypertensive, and hepatoprotective activities. Non-specific lipid transfer proteins (nsLTPs) reported from various plants are known to be involved in transferring lipids between membranes and in plants defense response. Here, we describe the complete primary structure of a monomeric non-specific lipid transfer protein 1 (nsLTP1), with molecular weight of 9.66 kDa, from ajwain seeds. The nsLTP1 has been purified by combination of chromatographic techniques, and further characterized by mass spectrometry, and Edman degradation. The ajwain nsLTP1 is comprised of 91 amino acids, with eight conserved cysteine residues. The amino acid sequence based predicted three dimensional (3D) structure is composed of four α-helices stabilized by four disulfide bonds, and a long C-terminal tail. The predicted model was verified by using different computational tools; i.e. ERRAT, verify 3D web server, and PROCHECK. The docking of ajwain nsLTP1 with ligands; myristic acid (MYR), and oleic acid (OLE) was performed, and molecular dynamics (MD) simulation was used to validate the docking results. The findings suggested that amino acids; Leu11, Leu12, Ala55, Ala56, Val15, Tyr59, and Leu62 are pivotal for the binding of lipid molecules with ajwain nsLTP1.
芫荽（胡荽）属于伞形科，由于其具有化气、刺激、防腐、利尿、降压和保肝作用，因此在传统医学和民间医学中被广泛使用。从各种植物中报道的非特异性脂质转移蛋白（nsLTP）已知参与膜间脂质转移以及植物防御反应。在这里，我们描述了来自芫荽种子的单体非特异性脂质转移蛋白 1（nsLTP1）的完整一级结构，其分子量为 9.66kDa。该 nsLTP1 通过组合色谱技术进行了纯化，并通过质谱和 Edman 降解进一步进行了表征。芫荽 nsLTP1 由 91 个氨基酸组成，包含 8 个保守的半胱氨酸残基。基于氨基酸序列预测的三维（3D）结构由四个α-螺旋组成，由四个二硫键稳定，并带有长的 C 末端尾巴。该预测模型通过使用不同的计算工具进行了验证，即 ERRAT、verify 3D 网络服务器和 PROCHECK。对芫荽 nsLTP1 与配体（肉豆蔻酸（MYR）和油酸（OLE））的对接进行了研究，并使用分子动力学（MD）模拟验证了对接结果。研究结果表明，氨基酸 Leu11、Leu12、Ala55、Ala56、Val15、Tyr59 和 Leu62 对于芫荽 nsLTP1 与脂质分子的结合至关重要。
