PENGEMBANGAN MODEL HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS UNTUK INHIBITOR ANGIOTENSIN CONVERTING ENZYME

• Main Author: Nabilah, Nada
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/69302
• Institution: Institut Teknologi Bandung

Hypertension or high blood pressure is one of the most common cardiovascular diseases. One of the therapies for hypertension is using Angiotensin Converting Enzyme (ACE) inhibitors. ACE inhibitor drugs currently available, still have several problems, such as symptom complex and serious side effect. Therefore, it is necessary to develop better ACE inhibitors. In the development of ACE inhibitor compounds, it is needed to select the best candidate for lead compounds to minimize development failures. One method that can be done is using a computational method based on the quantitative structure-activity relationship (QSAR). This study aimed to develop a QSAR model that can be used as a guide in designing new ACE inhibitors and to predict the potential activity of a compound as an ACE inhibitor. This research was conducted using the in-silico method, which utilizes computer simulations and databases. Data were collected from databases obtained from the results of previous studies, which were accessed online on the internet. The best HKSA model is Log(1/IC50) = ?35.134 + 1.606(Log P) + 0.265(Log P 2 ) ? 0.159(MR) + 0.001(MR2 ) + 0.066(PSA) ? 0.0002(PSA2 ) + 0.646(DM) ? 0.078(DM2 ) – 180.449(HOMO) – 255.887(HOMO2 ) – 47.508(LUMO) + 224.355(LUMO2 ). The results showed that the model obtained by the nonlinear regression method with six molecular descriptors, which gives predictions close to the experimental data, has good statistical parameters and a random residual plot is the better model.