STUDI ANALISIS HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS (HKSA) DAN DOCKING PADA TURUNAN TETRAHYDRO IMIDAZOBENZODIAZEPIN-2-ON (TIBO) SEBAGAI PENGHAMBAT REVERSE TRANSCRIPTASE PADA TERAPI HIV

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.