QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents

Department of Bioinformatics, Bishop Heber College, Tiruchirappalli, 620 017, India

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Abstract

Malaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally occurring pentacyclic triterpenoid is found in various medicinal plants that possesses antiprotozoal activity. The experimental testing of chemical compounds takes time and is very expensive. The computer-based quantitative structure-activity relationship (QSAR) can be used to accelerate the screening of compounds which correlate quantitatively the chemical compound properties to its biological activity against a specific target. The lupeol and its derivatives have been experimentally tested for inhibition of protozoa species. However, the physical and chemical properties of the compounds responsible for the activity are not reported yet which would be useful for screening. In this study, we developed a QSAR model for lupeol analogs using Least Absolute Shrinkage and Selection Operator (LASSO) method for selection of significant descriptors, and a Systematic search based-Multiple Linear Regression (MLR) for exploring antimalarial properties. The five descriptors model of ionization potential, electro and topological properties of the molecules is obtained for inhibition with significant statistics of R2= 0.9773. Then, the antimalarial activities of related compounds were predicted using the developed model.