Laboratorios LIFE, Av. De la Prensa y Juan Galarza, Quito, Ecuador.
Laboratorio de Química Computacional, Escuela de Ciencias Químicas, Pontificia Universidad Católica del Ecuador, Av. 12 de Octubre 1076 y Roca, Apartado 17-01-2184, Quito, Ecuador.
J Mol Model. 2019 Aug 17;25(9):260. doi: 10.1007/s00894-019-4141-1.
In this research, we present a preliminary computational study of four Dermaseptin-related peptides from the skin exudate of the gliding tree frog Agalychnis spurrelli. Experimentally, the amino acid sequence of these peptides was elucidated through molecular cloning and tandem mass spectrometry and synthetic peptides were assayed against E. coli, S. aureus, and C. albicans to determine their antimicrobial properties. With the sequences on hand, a computational study of the structures was carried out, obtaining their physicochemical properties, secondary structure, and their similarity to other known peptides. A molecular docking study of these peptides was also performed against cell membrane and several enzymes are known to be vital for the organisms. Results showed that Dermaseptin-related peptides are α-helical cationic peptides with an isoelectric point above 9.70 and a positive charge of physiological pH. Introducing theses peptides in a database, it was determined that their identity compared with known peptides range from 36 to 82% meaning these four Dermaseptins are novel peptides. This preliminary study of molecular docking suggests the mechanism of action of this peptide is not given by the inhibition of essential enzymatic pathways, but by cell lysis. Graphical abstract.
在这项研究中，我们对来自滑翔树蛙 Agalychnis spurrelli 皮肤分泌物的四种 Dermaseptin 相关肽进行了初步的计算研究。实验上，通过分子克隆和串联质谱法阐明了这些肽的氨基酸序列，并对合成肽进行了大肠杆菌、金黄色葡萄球菌和白色念珠菌的抗菌活性测定。有了这些序列，我们对其结构进行了计算研究，获得了它们的物理化学性质、二级结构以及与其他已知肽的相似性。还对这些肽与细胞膜的分子对接研究，已知这些肽与几种对生物体至关重要的酶相互作用。结果表明，Dermaseptin 相关肽是具有正电荷的α-螺旋阳离子肽，等电点高于 9.70，在生理 pH 值下带正电荷。将这些肽引入数据库后，确定其与已知肽的同一性在 36%至 82%之间，这意味着这四种 Dermaseptins 是新型肽。该分子对接的初步研究表明，该肽的作用机制不是通过抑制必需的酶途径，而是通过细胞裂解。图表摘要。
