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...

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Main Authors:	Al-Safi, Hassen Mohammed, Alshaikhli, Imad Fakhri Taha
Format:	Article
Language:	English
Published:	CIS Journal 2012
Subjects:	QA75 Electronic computers. Computer science
Online Access:	http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/1/cis-journal.pdf

id	iium-25623
recordtype	eprints
spelling	iium-256232012-09-07T01:21:32Z http://irep.iium.edu.my/25623/ Rational drug design using genetic algorithm: case of malaria disease Al-Safi, Hassen Mohammed Alshaikhli, Imad Fakhri Taha QA75 Electronic computers. Computer science 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. CIS Journal 2012-07 Article PeerReviewed application/pdf en http://irep.iium.edu.my/25623/1/cis-journal.pdf Al-Safi, Hassen Mohammed and Alshaikhli, Imad Fakhri Taha (2012) Rational drug design using genetic algorithm: case of malaria disease. Journal of Emerging Trends in Computing and Information Sciences, 3 (7). pp. 1093-1102. ISSN 2218-6301 (O), 2079-8407 (P) http://www.cisjournal.org
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QA75 Electronic computers. Computer science
spellingShingle	QA75 Electronic computers. Computer science Al-Safi, Hassen Mohammed Alshaikhli, Imad Fakhri Taha Rational drug design using genetic algorithm: case of malaria disease
description	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.
format	Article
author	Al-Safi, Hassen Mohammed Alshaikhli, Imad Fakhri Taha
author_facet	Al-Safi, Hassen Mohammed Alshaikhli, Imad Fakhri Taha
author_sort	Al-Safi, Hassen Mohammed
title	Rational drug design using genetic algorithm: case of malaria disease
title_short	Rational drug design using genetic algorithm: case of malaria disease
title_full	Rational drug design using genetic algorithm: case of malaria disease
title_fullStr	Rational drug design using genetic algorithm: case of malaria disease
title_full_unstemmed	Rational drug design using genetic algorithm: case of malaria disease
title_sort	rational drug design using genetic algorithm: case of malaria disease
publisher	CIS Journal
publishDate	2012
url	http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/ http://irep.iium.edu.my/25623/1/cis-journal.pdf
first_indexed	2023-09-18T20:38:11Z
last_indexed	2023-09-18T20:38:11Z
_version_	1777409187265904640

Rational drug design using genetic algorithm: case of malaria disease

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