Nonsubstrate based inhibitors of dengue virus serine protease: a molecular docking approach to study binding interactions between protease and inhibitors

Lee, Y.K. and Tan, S.K. and Wahab, H.A. and Yusof, Rohana and Abd Rahman, N. (2007) Nonsubstrate based inhibitors of dengue virus serine protease: a molecular docking approach to study binding interactions between protease and inhibitors. Asia Pacific Journal of Molecular Biology and Biotechnology, 15 (2). pp. 53-59. ISSN 0128-7451,

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Abstract

The protein-ligand binding interactions studies were carried out by performing dockings of the ligands that were found to be competitively inhibiting the activities of the DEN2 NS2B/NS3 serine protease onto the catalytic triad of a model of DEN2 NS2B/NS3 protease. Results indicate the importance of three out of the five residues reported to be essential for binding activities of the NS2B/NS3 serine protease. These residues are Tyr-150, Asn-152 and Gly-153. In addition, Ser-135 and Gly-151 were also found to be very important in forming hydrogen bonds with the inhibitors. Moreover, Ser-131, Pro-132, Tyr-150 and Asn-152 were found to be important for van der Waals interaction of the ligand, while Val-52, Leu-128, Pro-132 and Val-155 are involved in hydrophobic interaction with the inhibitors.

Item Type:	Article
Funders:	UNSPECIFIED
Uncontrolled Keywords:	Dengue virus, serine protease, NS2B/NS3 complex, ligand docking
Subjects:	R Medicine
Divisions:	Faculty of Medicine
Depositing User:	Ms Haslinda Lahuddin
Date Deposited:	11 Jul 2013 02:09
Last Modified:	28 Apr 2021 07:23
URI:	http://eprints.um.edu.my/id/eprint/7137

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