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Molecular Docking Study of Phthalimide Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitor
Paper Type  |
Contributed Paper |
Title |
Molecular Docking Study of Phthalimide Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitor |
Author |
Chirattikan Maicheen, Weerasak Samee and Jiraporn Ungwitayatorn* |
Email |
jiraporn.ung@mahidol.ac.th |
|
Abstract: HIV-1 reverse transcriptase (HIV-1 RT) still remains an important target in the investigation of anti-HIV drugs. A series of synthesized phthalimide derivatives have been previously evaluated for their HIV-1 RT inhibitory activity. In this study, phthalimide derivatives were subjected to docking study against 6 X-ray crystal structures of wild-type HIV-1 RT using AutoDock software. Docking results revealed that these phthalimide compounds bound in a similar position and orientation as the clinically used non-nucleoside RT inhibitor (NNRTI), nevirapine. The bound conformations of the 3 most potent compounds, 11, 25, and 29 with HIV-1 RT were in a roof-like shape, the 3-dimensional pharmacophore for NNRTI proposed by Schfer et al. Moreover, the potent phthalimides showed the comparable binding affinity to nevirapine toward the enzyme. |
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Start & End Page |
1395 - 1406 |
Received Date |
2016-08-24 |
Revised Date |
|
Accepted Date |
2016-11-17 |
Full Text |
Download |
Keyword |
non-nucleoside HIV-1 RT inhibitor, phthalimide derivatives, molecular docking |
Volume |
Vol.44 No.4 (October 2017) |
DOI |
|
Citation |
Maicheen C., Samee W. and Ungwitayatorn* J., Molecular Docking Study of Phthalimide Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitor, Chiang Mai Journal of Science, 2017; 44(4): 1395-1406. |
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