Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, 31136, Chihuahua, CHIH, Mexico.
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain.
Sci Rep. 2022 Jan 11;12(1):506. doi: 10.1038/s41598-021-04513-z.
Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamata-derived fungus Aspergillus sp. SCSIO 41501 that it has been shown to present moderate activity against herpes virus simplex type 1 (HSV-1). Thus, this paper presents the results of a computational study of this cyclopentapeptide's chemical reactivity and bioactivity properties using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from combining chemical reactivity descriptors derived from Conceptual Density Functional Theory (CDFT) and some Cheminformatics tools which may be used. This results in an improvement of the virtual screening procedure by a similarity search allowing the identification and validation of the known ability of the peptide to act as a possible useful drug. This was followed by an examination of the drug's bioactivity and pharmacokinetics indices in relation to the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics. The findings provide further evidence of the MN12SX density functional's superiority in proving the Janak and Ionization Energy theorems using the proposed KID approach. This has proven to be beneficial in accurately predicting CDFT reactivity characteristics, which aid in the understanding of chemical reactivity. The Computational Pharmacokinetics study revealed the potential ability of Aspergillipeptide D as a therapeutic drug through the interaction with different target receptors. The ADMET indices confirm this assertion through the absence of toxicity and good absorption and distribution properties.
aspergillipeptide D 是一种从海洋柳珊瑚衍生的真菌 Aspergillus sp. SCSIO 41501 中分离出来的环状五肽，已被证明对单纯疱疹病毒 1 型（HSV-1）具有中等活性。因此，本文采用基于 CDFT 的计算肽学（CDFT-CP）方法，对该环五肽的化学反应性和生物活性性质进行了计算研究，该方法是通过将来自概念密度泛函理论（CDFT）的化学反应性描述符与一些可能使用的化学信息学工具相结合而衍生出来的。这通过相似性搜索提高了虚拟筛选程序，从而可以识别和验证该肽作为可能有用药物的已知能力。然后，检查了药物的生物活性和药代动力学指标与 ADMET（吸收、分布、代谢、排泄和毒性）特征的关系。研究结果进一步证明了 MN12SX 密度泛函在使用所提出的 KID 方法证明 Janak 和电离能定理方面的优越性。这有助于准确预测 CDFT 反应性特征，从而有助于理解化学反应性。计算药代动力学研究通过与不同的靶受体相互作用，揭示了 Aspergillipeptide D 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。
