Steroidal Plant Growth Promoters vs. Phytopathogens, via Enzymatic Regulation;An in <i>Silico</i>Approach

作     者：Alan Carrasco-Carballo Emiliano Marín-Merino Penélope Merino-Montiel Blanca Colin-Lozano Sandra Luz Cabrera Hilerio Jazmin Ciciolil Hilario-Martínez Jesús Sandoval-Ramírez Alan Carrasco-Carballo;Emiliano Marín-Merino;Penélope Merino-Montiel;Blanca Colin-Lozano;Sandra Luz Cabrera Hilerio;Jazmin Ciciolil Hilario-Martínez;Jesús Sandoval-Ramírez

作者机构：Laboratorio de Elucidación y Síntesis en Química Orgánica Facultad de Ciencias Químicas Benemérita Universidad Autónoma de Puebla Puebla México Laboratorio de Síntesis y Modificación de Productos Naturales Facultad de Ciencias Químicas Benemérita Universidad Autónoma de Puebla Puebla México Laboratorio de Bromatología Facultad de Ciencias Químicas Benemérita Universidad Autónoma de Puebla Puebla México 4Facultad de Estudios Superiores-Zaragoza UNAM CDMX México Facultad de Estudios Superiores-Zaragoza UNAM CDMX México 

出 版 物：《Advances in Enzyme Research》 (酶研究进展（英文）)

年 卷 期：2021年第9卷第4期

页      面：55-71页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：22-Oxocholestanes Brassinosteroids Chitinase B 1 3-β-Glucanase ARV4 ECP6 

摘      要：Steroidal plant growth promoters (SPGP) have been continuously studied due to their high activity increasing biomass and resistance to diverse stress factors. In our hands, a new SPGP family of 22-oxocholestanic compounds stands out at a comparative level to brassinosteroids (BSs). The potential activity of new SPGP against phytopathogens was studied through in silico molecular docking, these assays were performed with relevant ensymes of phytopatogens Chitinase B and 1,3-β-Glucanase. Nine Chitinase B inhibitors and two 1,3-β-Glucanase inhibitors were proposed. The launched study analyzed the interactional and spatial level, determining the presence of interactions with keyamino acids in receptors in comparison to reference inhibitors. Even more, the AVR4 and ECP6 effectors were also examined. No compound that blocks ECP6 was found;due to, probably, the influence of its highly hydrophilic environment. In the case of AVR4, two SPGP showed a better docking score (DS) than a chitin fragment (endogenous ligand);this fact demonstrates the latent potential of the 22-oxocholestanic derivatives against phytopathogens, with a specific regulation via proliferation inhibition. Moreover, this SPGP does not affect the symbiotic fungi that are beneficial for the natural plant system.