MIA-QSAR Modeling and Molecular Docking Analysis of Some Cis-β-lactam Compounds with Antimalarial Activity

After years of efforts to fight and control of malaria, it is still a prevalent and deadly infectious disease, especially in the third-world countries in Africa, Asia, and South America. The major problem in the treatment of malaria is that Plasmodium parasites become resistant to antimalarial drugs. The most commonly used antimalarial drug, chloroquine, became ineffective due to rapidly spreading resistance of plasmodium falciparum to this compound; the newer antimalarial drugs, such as mefloquine or artemisinin also face to resistance problem. The other problem in control of malaria is the lack of an effective vaccine for this disease. Therefore, developing new antimalarial agents is a necessity and chemical modification of existing compounds is one of the strategies available [1]. β-Lactam derivatives with various functional groups have played an important role in antibacterial drugs and in medicinal chemistry [2]. β-lactam ring is an important structural element of the most widely employed β-lactam antibiotics family [3]. In this current research, Quantitative structure-activity relationship (QSAR) model was developed to predict the antimalarial activity of Cis-β-lactam agents by using multivariate image analysis (MIA-QSAR) methods. The created model showed acceptable and valuable result that used for molecular docking study of compounds and interaction of the selected compounds in QSAR with plasmepsin II as target (receptor) in human body was investigated. The result in this study showed that studied compounds exhibite good antimalarial activity and binding affinity. The final result are obtained, can be efficient and useful for design and development of stronger inhibitors against plasmodium falciparum.