In-silico Studies and Synthesis of 1,3-benzoxazine Derivatives as Antimalarial Agent through PfATP4 Receptor Inhibition

Abstract

The aims of this research is to study in-silico and synthesize of 1,3-benzoxazine derivatives as an antimalarial agent. These compound was predicted to inhibit the growth of Plasmodium sp. by inhibiting the PfATP4 receptor. The PfATP4 receptor is a receptor from Plasmodium sp. which regulates the process of hemostasis from sodium ions. Mocelular docking study was performed using Molegro Virtual Docker (MVD) version 5.5 on the active site of PfATP4 receptor (PDB ID 2DQS) compared to the rerank score of its native ligand. The synthesis method of 1,3-benzoxazine derivatives has been obtained more effective and efficient by microwave irradiation. Some of 1,3-benzoxazine derivatives had ranges of rerank score from -91.22 to -74.55 kcal/mol which were lower than its native ligand. To continue on the antimalarial activity study, it is necessary to synthesize the compounds. From the results of the in-silico study and the method development of synthesis of 1,3-benzoxazin derivatives, it is expected that further research can be carried out in vitro study on erythrocyte cells infected with Plasmodium sp.