Inicio  /  Applied Sciences  /  Vol: 9 Par: 12 (2019)  /  Artículo
ARTÍCULO
TITULO

Analysis of the Molecular Interactions between Cytochromes P450 3A4 and 1A2 and Aflatoxins: A Docking Study

Isui Abril García-Montoya    
Norma Rosario Flores-Holguín    
Linda-Lucila Landeros-Martínez    
Mónica Alvarado-González    
Quintín Rascón-Cruz    
María Elena Fuentes-Montero    
Pedro Palomares-Báez and Luz María Rodríguez-Valdez    

Resumen

Mycotoxins known as aflatoxins (AF) are produced as a secondary metabolite by some species of Aspergillus fungi. They are considered carcinogenic, hepatotoxic, teratogenic, and mutagenic. In this study, the molecular structure, chemical reactivity, and charge transfer values of AFB1, B2, G1, and G2 were analyzed using density functional theory. Different methodologies?B3LYP/6-311G(d,p) and M06-2X/6-311G(d,p)?were applied for geometrical calculations. Chemical reactivity parameters were used in the calculation of charge transfer values during the interaction between protein and ligand. The binding energy, the electrostatic interactions, and the amino acids of the active site were determined by molecular docking analysis between AF and cytochromes P450 (3A4 and 1A2), employing different PDB files (CYP3A4:1TQN, 2V0M, 4NY4 and 1W0E, and CYP1A2:2HI4). Molecular docking analysis indicated that the central rings of the AF are involved in the interaction with the HEM group of the active site. The differences in the molecular structure of the AF affect their position regarding the HEM group. The resulting configurations presented considerable variation in the amino acids and the position of the coupling. The charge transfer values showed that there is oxidative damage inside the active site and that the HEM group is responsible for the main charge transferences.

 Artículos similares

       
 
Romain Amyot, Noriyuki Kodera and Holger Flechsig    
Simulation of atomic force microscopy (AFM) computationally emulates experimental scanning of a biomolecular structure to produce topographic images that can be correlated with measured images. Its application to the enormous amount of available high-res... ver más
Revista: Algorithms

 
Irina Kaygorodova    
The traditional taxonomy of freshwater invertebrates is a labor-intensive process requiring extensive knowledge and experience. In addition, this science is largely subjective, which makes its digitalization difficult. However, accurate species attributi... ver más
Revista: Water

 
Sungmo Kang, Hyeon Ho Shin and Zhun Li    
Microalgae are highly valued for their rapid biomass production and metabolite synthesis, as well as their abundance of beneficial compounds. They have a variety of applications, including serving as the primary ingredient in biofuels, functional foods, ... ver más

 
Shuangquan Li, Shangyi Ma and Shaoqing Wang    
When the complex Morlet function (CMOR) is used as a wavelet basis, it is necessary to select optimal bandwidth and center frequency. However, the method to select the optimal CMOR wavelet parameters for one specific frequency is still unclear. In this p... ver más
Revista: Applied Sciences

 
En-Shyh Lin and Cheng-Yang Huang    
Plinia cauliflora has been associated with numerous ethnobotanical applications. In this study, we uncovered that the fruit extract of P. cauliflora, obtained using 50% ethanol, possesses inhibition activity against the Klebsiella pneumoniae single-stran... ver más
Revista: Applied Sciences