概念DFT作为海洋抗菌肽Clavanin家族的化学信息学研究工具

N. Flores-Holguín, J. Frau, D. Glossman-Mitnik
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引用次数: 20

摘要

在计算海洋抗菌肽clavanin家族的分子性质和结构时,考虑了先前用于研究多肽化学反应性的良好模型化学。采用基于概念密度泛函理论(CDFT)的方法确定反应性描述符。分子活性位点与亲核和亲电的福井功能相关的分子活性区有关。最后,clavanin肽的药物相似性和生物活性分数通过与计算出的反应性描述符相关的同源性方法进行预测,而其他属性,如pka,是根据我们小组开发的方法确定的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the Clavanin Family of Antimicrobial Marine Peptides
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the clavanin family of antimicrobial marine peptides. A methodology based on conceptual density functional theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Fukui functions. Finally, the drug-likenesses and the bioactivity scores for the clavanin peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties like the pKas were determined following a methodology developed by our group.
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