Alternaramide is a cyclic pentadepsipeptide isolated from marine sources that has been shown to present weak antibiotic activity against Bacillus subtilis and Staphylococcus aureus as well as inhibitory effects on inflammatory mediator expressions. Thus, this work reports the results of a computational study of the chemical reactivity and bioactivity properties of this cyclopentadepsipeptide considering a CDFT-based computational peptidology (CDFT-CP) methodology that results from the combination of the chemical reactivity descriptors that arise from conceptual density functional theory (CDFT) together with some cheminformatics tools that can be used to estimate the associated physicochemical parameters, to improve the process of virtual screening through a similarity search, and to identify the ability of the peptide to behave as a potential useful drug, complemented with an analysis of its bioactivity and pharmacokinetics indices related to the ADMET (absorption, distribution, metabolism, excretion, and toxicity) features. The results represent a new confirmation of the superiority of the MN12SX density functional in the fulfilment of the Janak and ionization energy theorems through the proposed KID procedure. This has been useful for the accurate prediction of the CDFT reactivity descriptors that help in understanding the chemical reactivity. The computational pharmacokinetics study revealed the potential ability of alternaramide as a therapeutic drug by interacting with GPCR ligands and protease inhibitors. The ADMET indices confirm this assertion through the absence of toxicity and good absorption and distribution properties.

中文翻译：

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基于 CDFT 的计算肽学 (CDFT-CP) 研究海洋衍生的交替酰胺环五肽的化学反应性和生物活性

Alternaramide 是一种从海洋来源分离的环状五肽，已被证明对枯草芽孢杆菌和金黄色葡萄球菌具有弱抗生素活性以及对炎症介质表达的抑制作用。因此，这项工作报告了该环五肽的化学反应性和生物活性特性的计算研究结果，该方法考虑了基于 CDFT 的计算肽学 (CDFT-CP) 方法，该方法是由概念密度泛函产生的化学反应性描述符组合而成的。理论 (CDFT) 以及一些化学信息学工具，可用于估计相关的理化参数，通过相似性搜索改进虚拟筛选过程，并确定肽作为潜在有用药物的能力，并辅以分析其与 ADMET（吸收、分布、代谢、排泄和毒性）特征相关的生物活性和药代动力学指标。结果代表了 MN12SX 密度泛函在通过提议的 KID 程序实现 Janak 和电离能定理方面的优越性的新确认。这对于准确预测有助于理解化学反应性的 CDFT 反应性描述符很有用。计算药代动力学研究通过与 GPCR 配体和蛋白酶抑制剂的相互作用揭示了阿替那胺作为治疗药物的潜在能力。ADMET 指数通过无毒性和良好的吸收和分布特性证实了这一说法。这对于准确预测有助于理解化学反应性的 CDFT 反应性描述符很有用。计算药代动力学研究通过与 GPCR 配体和蛋白酶抑制剂的相互作用揭示了阿替那胺作为治疗药物的潜在能力。ADMET 指数通过无毒性和良好的吸收和分布特性证实了这一说法。这对于准确预测有助于理解化学反应性的 CDFT 反应性描述符很有用。计算药代动力学研究通过与 GPCR 配体和蛋白酶抑制剂的相互作用揭示了阿替那胺作为治疗药物的潜在能力。ADMET 指数通过无毒性和良好的吸收和分布特性证实了这一说法。