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Title |
Protein-Ligand interaction studies on 2, 4, 6-trisubstituted triazine derivatives as anti-malarial DHFR agents using AutoDock |
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Authors |
Katika Prabhakara Surya Adinarayana1, 2*, Rednam Karuna Devi3 |
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Affiliation |
1Department of Anatomy, Andhra Medical College, Visakhapatnam - 530001, India; 2Bio-Lab, Research Gateway for Biosciences (RGBio), 47-3-30, Dwaraka Nagar, 5th Lane, Visakhapatnam - 530016, India; 3GEMS Medical College, Srikakulam - 532484, India |
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kpsanarayana@rediffmail.com; *Corresponding author |
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Phone |
+91-9848443943
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Article Type |
Hypothesis
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Date |
Received February 18, 2011; Accepted March 23, 2011; Published March 26, 2011
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Abstract |
The dihydrofolate reductase (DHFR) domain of P. falciparum is one of the few well defined targets in malarial chemotherapy. The enzyme catalyzes the nicotinamide adenine dinucleotide phosphate (NADPH) dependent reduction of dihydrofolate to tetrahydrofolate. Protein-ligand interactions were studied using DHFR protein 2BL9, extracted from PDB to evaluate the strength of affinity of various molecules towards ligand binding site and to study the extent of correlation between experimental values and computational dock scores. AutoDock runs resulted in binding energy scores from -7.14 to -10.72 kcal/mol. Among the five inhibitors (Bioorganic and Medicinal Chemistry Letters 15 2005 531-533) selected for docking studies, an excellent correlation was observed in all cases, for instance, experimentally reported most active molecule 2a (MIC: 1µg/ml) showed a high dock score (-10.72 kcal/mol) than the remaining inhibitors. Therefore, molecular docking using AutoDock suggests the importance of evaluating the prediction accuracy of various molecules as evidenced by a correlation coefficient of 0.961 between experimental activities and AutoDock binding energies. |
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Keywords |
Protein Data Bank; Minimum Inhibitory Concentration; AutoDock; Binding affinity
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Citation |
Adinarayana & Devi. Bioinformation 6(2): 74-77 (2011) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |