Biomedical Engineering Reference
In-Depth Information
described the coordination numbers of K
+
and Na
+
ions in the KcsA channel [
130
].
However, this field of research has been opened for more accuracy of the para-
meterization of ion channels systems.
7 Outlook and Conclusion
Molecular modeling techniques are being used to understand aspects of the
structures and interactions of ion channels and their blockers. As complex structures
of ion channels and their blockers are not easily determined, there are opportunities
for molecular modeling to be applied in novel ion channel blocker discovery. The
QSAR approach is an important method to design for high potent blockers. MD
simulations and combination of molecular docking are also useful approaches to
obtain the ligand binding orientation, estimation of binding energies and ranking of
virtual structures prior to syntheses. Moreover, with the high powerful of computer
technology, the application of quantum chemical calculations is possible for large
biomolecular systems such as ion channels. The combined quantum mechanics/
molecular mechanics methods are also of interest for the mechanistic investigations.
However, more accurate parameters for such system are needed for further deve-
lopment. Taken into account, molecular modeling methods, as reviewed above,
should be helpful to suggestions for new and improved candidates for ion channels
blockers discovery.
Acknowledgments The authors thank Prof. S. P. Gupta for his encouragement in writing this
review. We would also like to thank the Thailand Research Fund (RTA5380010) and the National
Center of Excellence in Petroleum, Petrochemical Technology and Advanced Materials for
financial support. W.B. is grateful to Kasetsart University through the National Research Univer-
sity scholarship. We also express thanks to Dr. Matthew Paul Gleeson for valuable comments and
proof reading the manuscript.
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