| dc.description.abstract | This study describes the analysis of QSAR and Docking based on the inhibition
activity of the enzyme Reverse Transcriptase HIV by 1-[(2-hydroxyethoxy) metil]-6(phenylthio)
timin (HEPT) derivatives. QSAR modeling using 85 compounds HEPT
derivatives have calculated the value of biological activity in vitro inhibition of the
value of log1/C, then made a linear regression equation against QSAR parameters
like as lipophilic, electronic and steric to obtained maximum results correlation r2 by
method Multiple Linear Regression (MLR). Docking used to determine the predictive
ability of the inhibitor affinity value when HEPT derivatives interacting with the
enzyme Reverse Transcriptase HIV. QSAR study results that play a role in the activity
is the refractive index parameter (η), molar volume (MV), Parachor (Pc), I
(parameter which indicates the presence of Sulphur in position R
(parameter which indicates the presence of Sulphur in position X). Best equation
obtained with compound 75 has a value of R=0.9135, R
vii
2
adj
=0.8064, RMSE=0.5104,
and F=69.4881. Docking study results indicate derivatives with the number 80 has
the smallest affinity by -11.3 kcal / mol | en_US |
