| dc.description.abstract | This study describes the analysis of QSAR and Docking based on the inhibition
activity of the enzyme Reverse Transcriptase HIV by Tetrahydro-
Imidazobenzodiazepin-2-On (TIBO) derivatives. QSAR modeling using 83
compounds TIBO 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 TIBO derivatives interacting with the enzyme Reverse Transcriptase HIV.
QSAR study results that play a role in the activity is the approximate surface area
(ASA), surface area grid (SAG), lipophilic parameter (Log P), refractive index
parameter (η), surface tension (ST), Parachor (Pc), Iz (parameter which indicates
the presence of Sulphur in position Z), electronic parameter (α). Best equation
obtained with compound 45 has a value of R=0.9755, R2
adj=0.9181,
RMSE=0.2832, and F=88.4953. Docking study results indicate derivatives with
the number 23 has the best affinity was -7.6 kcal / mol. | en_US |
