%0 Journal Article
%T Influence of Mg2+ ions on the interaction between 3,5-dicaffeoylquinic acid and HTLV-I integrase
%A Pe£¿a
%A ¨¢ngela
%A Yosa
%A Juvenal
%A Cuesta-Astroz
%A Yesid
%A Acevedo
%A Orlando
%A Lareo
%A Leonardo
%A Garc¨ªa-Vallejo
%A Felipe
%J Universitas Scientiarum
%D 2012
%I Pontificia Universidad Javeriana
%X objective. using molecular simulation, we studied the influence of mg2+ ions on the binding mode of htlv-i integrase (in) catalytic domain (modeled by homology) with the 3,5- dicaffeoylquinic acid (dcqa). htlv-i integrase homology model was built using template-like crystallographic data of the in catalytic domain solved for avian sarcoma virus (vsa, pdb: 1vsd). materials and methods. in order to analyze the role of mg2+ in the interaction or coupling between 3,5-dcqa and integrase, three models were created: i) in the absence of mg2+ ions, ii) with a mg2+ ion coordinated at asp15 and asp72 and iii) model with two mg2+ ions coordinated at asp15-asp72 and asp72-glu108. coupling force and binding free energy between 3,5-dcqa and htlv-i in were assessed in the three models. results. the lowest docking score and free energy binding were obtained for the second model. mg2+ ion strongly affected the coupling of the inhibitor 3,5-dcqa with htlv-i catalytic domain of integrase, thus revealing a strong interaction in the ligand-protein complex regardless of the ligand-catalytic interaction sites for all three models. conclusion. altogether, these results strengthen the hypothesis that the presence of one mg2+ ion could enhance the interaction in the complex by decreasing free energy, therefore increasing the affinity. moreover, we propose 3,5-dcqa as an important pharmacophore in the rational design of new antiretroviral drugs.
%K 3
%K 5 -dicaffeoylquinic acid
%K human t-lymphotropic type i (htlv-1)
%K integrase (in)
%K homology model
%K molecular docking
%K binding free energy
%K mg2+ ions.
%U http://www.scielo.org.co/scielo.php?script=sci_abstract&pid=S0122-74832012000100001&lng=en&nrm=iso&tlng=en