Molecular Docking Study of Phthalimide Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitor

• Main Authors: Chirattikan Maicheen, Weerasak Samee, Jiraporn Ungwitayatorn
• Format: บทความวารสาร
• Language: English
• Published: Science Faculty of Chiang Mai University 2019
• Online Access: http://it.science.cmu.ac.th/ejournal/dl.php?journal_id=8467; http://cmuir.cmu.ac.th/jspui/handle/6653943832/63957
• Institution: Chiang Mai University

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.