International Journal for Computational Biology (IJCB)
Abstract
Malaria is an infectious disease caused by protozoan of the genus Plasmodium. It is transmitted by bite from infected female Anopheles mosquito. Plasmodium falciparum erythrocyte membrane protein 1 (PfEmp1), an antigen that is responsible for the immune evasion of the protozoan. This protein has adhesive properties that cause the infected erythrocytes to bind to the endothelial lining of the blood vessel, thus preventing the infected cells from getting filtered by the spleen. It is found that there is an interaction between the sulphate ion on the endothelial cells and NH1, NH2 of Arg 1467 (A), NZ of Lys 1324 (A) and two bonds with N of Gly 1329 (A) on the protein. Inhibiting this interaction may prevent the evasive action. A Ligand with SO4 interactive region can be used to achieve this. Computer aided drug designing techniques were used to find a new scaffold to solve the purpose. GROMACS was used to simulate the protein-Ligand interaction. It was observed that ZINC17206599 shows the best interaction and may prove to be a promising candidate drug for Malaria.
