%0 Journal Article
%T Molecular Modeling of Quinoline-Based Compounds as Potential Dual Inhibitors of Reverse Transcriptase and Integrase of HIV
%A Alberto Cabrera
%A Leonor Huerta Hern¨˘ndez
%A Daniel Ch¨˘vez
%A Jos¨¦ L. Medina-Franco
%J Computational Molecular Bioscience
%P 122-148
%@ 2165-3453
%D 2018
%I Scientific Research Publishing
%R 10.4236/cmb.2018.83007
%X As follow-up
of our past publication</span></span><span><span><span><span>&nbsp;</span><span></span></span></span></span><span>[1]</span><span></span><span><span></span></span><span></span><span>,</span><span> we
propose that quinolones (as part of the pyridinone family) are capable to
increase the number of interactions with HIV reverse t</span><span>r</span><span>anscriptase
(RT) or integrase (IN) by adding a halogen in position C-8 of aromatic portion
of the quinolones. This addition could help with the activity of dual
inhibitors of RT and IN. In this work, we add a chlorine atom with the
rationale to identify in the docking simulations a halogen interaction with the
oxygen in the near aminoacids in the binding pockets of RT and IN enz</span><span>y</span><span><span>mes.
Our docking studies started with RT and 320 structures. Later, we took 73
structures with good results in docking with RT. The structures that we choose
contain ester or acids groups in C-3 due the structural similarity with groups
in charge to interact with the Mg</span><sup><span>++</span></sup><span> ions in Elvitegravir. In
conclusion, we obtained 14 structures that could occupy the allosteric pocket
of RT and could inhibit the catalytic activity of IN, for this reason could be
dual inhibitors. A major perspective of this work is the synthesis and testing
of the potential dual inhibitors designed.
%K Reverse Transcriptase
%K Integrase
%K Quinolone
%K Dual Inhibitor
%K Docking
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=86487