• No se han encontrado resultados

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

N/A
N/A
Protected

Academic year: 2020

Share "Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase"

Copied!
35
0
0

Texto completo

Loading

Figure

Table 1 AChE inhibitory activity (IC 50  values, nM) and affinity (K i  values, nM) of the huprines considered in  the study, for the racemic mixture, (-)-(7S,11S)-enantiomer and (+)-(7R,11R)-enantiomer
Table 2  Electrostatic  (F elec ) and van der Waals  (F vdW ) terms of the water-ligand ( -W ) and protein-ligand ( -E )  interaction free energy, and differences in interaction between the binding site of the protein and water ( F elec ,
Table 3  Selected averaged geometrical parameters for (-)-huprines (values of the distances are given in Å)

Referencias

Documento similar

Keywords: iPSCs; induced pluripotent stem cells; clinics; clinical trial; drug screening; personalized medicine; regenerative medicine.. The Evolution of

Astrometric and photometric star cata- logues derived from the ESA HIPPARCOS Space Astrometry Mission.

The photometry of the 236 238 objects detected in the reference images was grouped into the reference catalog (Table 3) 5 , which contains the object identifier, the right

In the previous sections we have shown how astronomical alignments and solar hierophanies – with a common interest in the solstices − were substantiated in the

Given the much higher efficiencies for solar H 2 -generation from water achieved at tandem PEC/PV devices ( > 10% solar-to-H 2 energy efficiency under simulated sunlight) compared

Díaz Soto has raised the point about banning religious garb in the ―public space.‖ He states, ―for example, in most Spanish public Universities, there is a Catholic chapel

The zero-energy pinning mechanism described in this work is generic, and is the result of the electrostatic energy cost from the interaction of the finite charge Q M added to

Even though the 1920s offered new employment opportunities in industries previously closed to women, often the women who took these jobs found themselves exploited.. No matter