Rational drug design using genetic algorithm: case of malaria disease
With the rapid development in the amount of molecular biological structures, computational molecular docking (CMD) approaches become one of the crucial tools in rational drug design (RDD). Currently, number of researchers are working in this filed to overcome the recent issues of docking by using...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
CIS Journal
2012
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/1/cis-journal.pdf |
| Summary: | With the rapid development in the amount of molecular biological structures, computational molecular docking (CMD)
approaches become one of the crucial tools in rational drug design (RDD). Currently, number of researchers are working in this
filed to overcome the recent issues of docking by using genetic algorithm approach. Moreover, Genetic Algorithm facilities the
researchers and scientists in molecular docking experiments. Since conducting the experiment in the laboratory considered as
time consuming and costly, the scientists determined to use the computational techniques to simulate their experiments. In this
paper, auto dock 4.2, well known docking simulation has been used to perform the experiment in specific disease called malaria.
The genetic algorithm (GA) approach in the autodock4.2 has been used to search for the potential candidate drug in the twenty
drugs. It shows the great impacts in the results obtained from the CMD simulation. In the experiment, we used falcipain-2 as our
target protein (2GHU.pdb) obtained from the protein data bank and docked with twenty different available anti malaria drugs in
order to find the effective and efficient drugs. Drug Diocopeltine A was found as the best lowest binding energy with the value
of -8.64 Kcal/mol. Thus, it can be selected as the anti malaria drug candidate. |
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