Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31136, Mexico.
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.
Molecules. 2019 Jul 25;24(15):2707. doi: 10.3390/molecules24152707.
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational studies on the structural and electronic conformations of these peptides using the MN12SX/Def2TZVP/H2O chemistry model to investigate their chemical reactivity. CDFT-based descriptors (for Conceptual Density Functional Theory) (e.g., Parr functions and Nucleophilicity) are also considered. At the same time, other properties (e.g., pKas) will be determined and used to study virotoxins solubility and to inform decisions about repurposing these agents in medicinal chemistry.
阿莱米辛、类病毒素、脱氧类病毒素、病毒素和脱氧病毒素。这些都是有毒的肽，只存在于鹅膏菌属蘑菇中。在这里，我们使用 MN12SX/Def2TZVP/H2O 化学模型对这些肽的结构和电子构象进行计算研究，以研究它们的化学反应性。还考虑了基于 CDFT 的描述符（概念密度泛函理论）（例如，Parr 函数和亲核性）。同时，还将确定其他性质（例如，pKa 值），以研究类病毒毒素的溶解度，并为这些药物在药物化学中的再利用提供信息。
