Title

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

Authors

My Abdelaziz El Alaoui 1,2*, Souad El Fartah4, Najwa Alaoui3, El Mostapha El Fahime1, Amar
HABSAOUI4

Affiliation

1Functional Genomic Platform, UATRS, Center for Scientific and Technical Research [CNRST], ZIP 10000 Rabat, Morocco; 2Laboratory of Genetics and Biometry, Faculty of Sciences, Ibn Tofail University, Kenitra, Morocco; 3Research 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; 4Material engineering and environment laboratory, Modeling and Application LIMEMA, Faculty of Science - University Ibn Tofail ,Kenitra .B.P 133 Kenitra 14000, Morocco;

Email

 El Alaoui Moulay Abdelaziz - Phone + 212 -7 66 36 08 98; Email: azizelalaoui79@gmail.com; *Corresponding author

Article Type

Research Article

Date

Received September 25, 2019; Revised October 7, 2019; Accepted October 8, 2019; Published October 12, 2019

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

Flavonoid; Drug design; Reverse Transcriptase

Citation

El Alaoui et al. Bioinformation 15(9): 646-656 (2019)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics