Modeling of Benzimidazole Derivatives as Antimalarial Agents using QSAR Analysis

Authors

Ruslin Hadanu, Department of Chemistry Education, Faculty of Teacher Training and Education Science, Universitas Sembilanbelas November Kolaka, Sulawesi Tenggara 93517, IndonesiaFollow
Marham Sitorus, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Medan 20237, Indonesia

Abstract

In this study, quantitative structure–activity relationship (QSAR) analysis was conducted on 20 homologous compounds of benzimidazole derivatives. The structures of the benzimidazole derivatives were optimized using the semiempirical Parameterized Model 3 method of HyperChem for Windows 8.0 to obtain 14 descriptors. Then, multiple linear regression (MLR) analysis was performed using the backward method. The results of the MLR analysis obtained four new QSAR equation models. Based on statistical criteria, model 1 was determined as the best QSAR equation model in predicting the theoretical IC₅₀ values of the new benzimidazole derivatives. As many as 20 new compounds of benzimidazole derivatives were modeled, of which 13 new compounds (23, 24, 25, 26, 27, 28, 29, 30, 31, 37, 38, 39, and 40 compounds) were recommended for synthesis in the laboratory because these compounds of benzimidazole derivatives havethey theoretically had higher antimalarial activity than chloroquine

Recommended Citation

Hadanu, Ruslin and Sitorus, Marham (2024) "Modeling of Benzimidazole Derivatives as Antimalarial Agents using QSAR Analysis," Makara Journal of Science: Vol. 28: Iss. 3, Article 10.
DOI: 10.7454/mss.v28i3.2238
Available at: https://scholarhub.ui.ac.id/science/vol28/iss3/10