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Bioinformation. 2019 Oct 12;15(9):646-656. doi: 10.6026/97320630015646. eCollection 2019.

Molecular docking analysis of flavonoid compounds with HIV-1 Reverse transcriptase for the identification of potential effective inhibitors.

Author information

1
Functional Genomic Platform, UATRS, Center for Scientific and Technical Research [CNRST], ZIP 10000 Rabat, Morocco.
2
Laboratory of Genetics and Biometry, Faculty of Sciences, Ibn Tofail University, Kenitra, Morocco.
3
engineering and environment laboratory, Modeling and Application LIMEMA, Faculty of Science - University Ibn Tofail ,Kenitra .B.P 133 Kenitra 14000, Morocco.
4
Research Team in Molecular Virology and Oncobiology, Faculty of Medicine and Pharmacy, University Mohammed V in Rabat, Av. Mohamed Belarbi El Alaoui, ZIP 6203, Rabat, Morocco.

Abstract

It is of interest to elucidate the binding mode analysis of 18 sulphonated flavones in the non nucleoside inhibitory binding pocket of the HIV-1 reverse transcriptase (PDB ID: 1RTD). We further compared them with the known Non Nucleosidic Reverse Transcriptase Inhibitors (NNRTI) drug molecules such as delaviridine, nevirapine and etravirine. Molecular docking studies of sulphonated flavones were performed in the binding pocket of reverse transcriptase using the PatchDock server. The flavones have different binding energies with RT and the atomic contact energy (ACE) value of sulfonated flavones range from-389 to-231 Kcal/mol while docking of the commercialized NNRTI showed the ACE value range from -486 to -224 Kcal/mol. This shows that most sulfonated flavones have ACE similar to the known NNRTI. Thus, seven compounds (FS-6, FS-7, FS-8, FS-9, FS-14, FS-15, FS-17) were reported as potent, selective, orally bio available, and nontoxic lead based on ADMET screening and effective binding analysis in the active site of the reverse transcriptase (PDB ID: 1RTD) for further consideration. We further document that compounds (FS-1, FS-10, FS-4 and FS-12) have unfavorable binding features to be considered as leads.

KEYWORDS:

Drug design; Flavonoid; Reverse Transcriptase

Conflict of interest statement

The authors declare no conflicts of interest

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