Department of Biotechnology, Asia University, Taichung 413, Taiwan.
Computational Biology Laboratory, Department of Computer Science & Engineering, National Taiwan Ocean University, Keelung 202, Taiwan.
Molecules. 2017 Nov 22;22(11):2037. doi: 10.3390/molecules22112037.
It has been unclear to which antimicrobial activities (e.g., anti-gram-positive bacterial, anti-gram-negative bacterial, antifungal, antiparasitic, and antiviral activities) of antimicrobial peptides (AMPs) a given physiochemical property matters most. This is the first computational study using large-scale AMPs to examine the relationships between antimicrobial activities and two major physiochemical properties of AMPs-amphipathicity and net charge. The results showed that among all kinds of antimicrobial activities, amphipathicity and net charge best differentiated between AMPs with and without anti-gram-negative bacterial activities. In terms of amphipathicity and charge, all the AMPs whose activities were significantly associated with amphipathicity and net charge were alike except those with anti-gram-positive bacterial activities. Furthermore, the higher the amphipathic value, the greater the proportion of AMPs possessing both antibacterial and antifungal activities. This dose-response-like pattern suggests a possible causal relationship-dual antibacterial and antifungal activities of AMPs may be attributable to amphipathicity. These novel findings could be useful for identifying potent AMPs computationally.
一直不清楚的是，给定的物理化学性质（例如，抗革兰氏阳性细菌，抗革兰氏阴性细菌，抗真菌，抗寄生虫和抗病毒活性）对抗菌肽（AMPs）的哪种抗菌活性最重要。这是首次使用大规模 AMP 进行的计算研究，以检查抗菌活性与 AMP 的两个主要物理化学性质-两亲性和净电荷之间的关系。结果表明，在所有类型的抗菌活性中，两亲性和净电荷最能区分具有和不具有抗革兰氏阴性细菌活性的 AMP。就两亲性和电荷而言，除了具有抗革兰氏阳性细菌活性的 AMP 外，所有与两亲性和净电荷显著相关的 AMP 都相似。此外，两亲性值越高，具有抗菌和抗真菌活性的 AMP 比例就越大。这种剂量反应样模式表明存在可能的因果关系-AMP 的双重抗菌和抗真菌活性可能归因于两亲性。这些新发现可能有助于在计算上识别有效的 AMP。
