SciELO - Scientific Electronic Library Online

 
vol.52 issue3CORROSION INHIBITORY EFFECTS OF SOME SCHIFF'S BASES ON MILD STEEL IN ACID MEDIAHPLC DETERMINATION OF EZETIMIBE AND SIMVASTATIN IN PHARMACEUTICAL FORMULATIONS author indexsubject indexarticles search
Home Pagealphabetic serial listing  

Services on Demand

Journal

Article

Indicators

Related links

Share


Journal of the Chilean Chemical Society

On-line version ISSN 0717-9707

Abstract

SOTO-MORALES, FRANCISCO  and  GOMEZ-JERIA, JUAN S. A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES. J. Chil. Chem. Soc. [online]. 2007, vol.52, n.3, pp.1214-1219. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072007000300004.

We present the results of a quantum chemical study of the relationship between the electronic-conformational structure of a group of thiazolidenebenzenesulfo namide derivatives (TBS) and their Immunodeficiency Type 1 Virus (HTV-1) Reverse Transcriptase (RT, the wild one and two mutated types) inhibitory capacity. Our results show that the variation of the inhibitory capacity of TBS against the three types of HTV-1 RTs is regulated by different mechanisms. Also, as expected in a highly specific interaction, molecular orbitals other than the frontier molecular orbitals seem to regulate the inhibition of RT by TBS. The increase of the inhibitory capacity with increasing size of some substituents is not attributable to their interaction with a hydrophobic site but to their effect on the distribution of the rotational velocities. Specific n-n stacking interactions are the main components of the TBS-RT coupling. For each type of RT, the results provide a list of sites in the common skeleton that can be modulated through substitution to improve the inhibitory capacity

Keywords : ZINDO/1; HTV-1 Reverse Transcriptase; Thiazolidenebenzenesulfonamide; KPG method; structure-activity relationships.

        · text in English     · English ( pdf )

 

Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License