Publication: Molecular docking study of phthalimide derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitor
Issued Date
2017-10-01
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ISSN
01252526
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2-s2.0-85030712046
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Mahidol University
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SCOPUS
Bibliographic Citation
Chiang Mai Journal of Science. Vol.44, No.4 (2017), 1395-1406
Suggested Citation
Chirattikan Maicheen, Weerasak Samee, Jiraporn Ungwitayatorn Molecular docking study of phthalimide derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitor. Chiang Mai Journal of Science. Vol.44, No.4 (2017), 1395-1406. Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/41756
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Title
Molecular docking study of phthalimide derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitor
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Abstract
© 2017, Chiang Mai University. All rights reserved. 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 Schäfer et al. Moreover, the potent phthalimides showed the comparable binding affinity to nevirapine toward the enzyme.