AN INSILICO DOCKING STUDY OF Chromolaena odorata DERIVED COMPOUNDS AGAINST ANTIMALARIAL ACTIVITY

Malaria remains one of the major public health problems when Plasmodium falciparum is one of the causative agents. The dihydrofolate reductase (DHFR) is one of the well-defined targets of P. falciparum which is involved in the reproduction of this parasite. Proguanil is a prophylactic antimalarial drug; it stops the malaria parasite, from reproducing once it is in the red blood cells. It does this by inhibiting the enzyme, dihydrofolate reductase. The side effects of these drugs make the need for the necessity of new improved drugs. The present paper was framed to find active components through GC MS analysis and insilico docking studies with the identified compounds in the methanolic extract of Chromolaena odorata leaves to validate the antimalarial potential of these phytocompounds. There are 33 phytocompounds derived through GC-MS analysis, out of these 4 compounds satisfied the Lipinski’s properties. The docking studies of these compounds were done using commercial tool Accelyrs Discovery Studio 2.1. Among these compounds, Falcarinol showed the highest dock score of 71.128 with more hydrogen bond interactions. The results suggested that Falcarinol will act against malaria by blocking the DHFR receptor and also it can be developed into a powerful drug for malaria in future.