In silico modeling of the molecular structure and binding of leukotriene A4 into leukotriene A4 hydrolase.

@article{Paz2012InSM,
  title={In silico modeling of the molecular structure and binding of leukotriene A4 into leukotriene A4 hydrolase.},
  author={Paula B. Paz and Esteban G. Vega-Hissi and Mario Arturo Ruiz Estrada and Juan C. Garro Martinez},
  journal={Chemical biology & drug design},
  year={2012},
  volume={80 6},
  pages={
          902-8
        }
}
A combined molecular docking and molecular structure in silico analysis on the substrate and product of leukotriene A4 hydrolase (LTA4H) was performed. The molecular structures of the substrate leukotriene A4 (LTA4) and product leukotirene B4 (LTB4) were studied through density functional theory (DFT) calculations at the B3LYP/6-31 + G(d) level of theory in both gas and condensed phases. The whole LTB4 molecule was divided into three fragments (hydrophobic tail, triene motif, and a polar acidic… CONTINUE READING
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