A Potential Inhibition Process of Ricin Protein with the flavonoids Quercetin and Epigallocatechin Gallate. A Quantum-Chemical and Molecular Docking Study

Processes

HildaAmelia Piñón-Castillo¹  MayraCristina Martínez-Ceniceros¹  LeónRaúl Hernández-Ochoa¹  Linda-Lucila Landeros-Martínez¹  Nora-Aydeé Sánchez-Bojorge¹  LuzMaría Rodríguez-Valdez¹  Fabiola Sandoval-Salas² 

[1] Facultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Chihuahua 31125, Mexico;Instituto Tecnológico Superior de Perote, Km 2.5. Carretera Perote-México, Perote 91270, Mexico;

关键词: ricin;    quercetin;    epigallocatechin gallate;    molecular interactions;    charge transfer;    molecular docking;   

DOI  :  10.3390/pr8111393

来源: DOAJ

【 摘 要 】

Castor bean (Ricinus Communis) oil has been reported as one of the most important bio-based fuels; however, high amounts of toxic solid residue are generated in the production. This toxicity is due to several molecules, ricin protein being the most studied compound. The inhibition of the ricin protein is essential for eliminating its toxicity. The objective of this study is to predict the possible inhibition process via the interactions between the ricin protein and the flavonoids quercetin (Q) and epigallocatechin gallate (EGCG). The molecular structures of the complexes formed between the ricin protein and flavonoids were studied using quantum-chemical and molecular docking calculations to analyze the type of interaction, active site of the protein, binding energies, and different conformations in the inhibition process. Different methodologies were applied for the molecular structure determination; the best approximation was obtained with B3LYP/6-31G (d,p) theoretical methodology. Mappings of electrostatic potential (MEP) and frontier molecular orbitals were used for the identification of the probable sites of interaction, which were confirmed by molecular docking. The adjustment and alignment of flavonoid groups before and after the interaction, and charge transfer parameters, showed that Q and EGCG act as electron donors inside of the active site in ricin.

【 授权许可】

Unknown