Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

Heliyon

Juan Frau¹  Daniel Glossman-Mitnik¹  Norma Flores-Holguín² 

[1] Departament de Química, Universitat de les Illes Balears, Palma de Mallorca 07122, Spain;Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico;

关键词: Natural product chemistry;    Organic chemistry;    Theoretical chemistry;    Phallotoxins;    Computational Chemistry;    Conceptual DFT;   

DOI  :  

来源: DOAJ

【 摘 要 】

A methodology based on the concepts that arise from Density Functional Theory (CDFT) was chosen for the calculation of the global and local reactivity descriptors of the Phallotoxin family of fungal peptides. The determination of the active sites for the molecules has been achieved by resorting some descriptors within Molecular Electron Density Theory (MEDT) like the Dual Descriptor and the Parr functions. Phallosacin has been found as the most reactive of the peptides on the basis of the calculated Global Reactivity Descriptors. The pKas of the seven studied peptides were established using a proposed relationship between this property and the calculated Global Hardness. The bioactivity properties of the peptides considered in this study were obtained by resorting to a homology model by comparison with the bioactivity of related molecules in their interaction with different receptors.

【 授权许可】

Unknown