Molecular Docking Study: Phyllanthus niruri L.'s Active Compounds as Dengue Haemorrhagic Fever Therapy

Abstract

Dengue Haemorrhagic Fever is a disease caused by the dengue virus through a mosquito vector Aedes aegypti. NS3 Helicase is known as one of nonstructural proteins consisting of some essential enzymes for virus replication. Nowadays ivermectin has been developed as an anti-dengue haemorrhagic fever with therapy target NS3 Helicase. The therapeutics drug for dengue haemorrhagic fever has not been found specifically. Methanol extract of meniran ( Phyllanthus niruri L .) reported the activity to dengue virus with a concentration of 15,63 μg/mL. This research aimed to study the interactions and affinity of the active compound of meniran with the receptor (NS3 Helicase) and to know ADME and toxicity profile. From 56 active compounds of meniran, there was one best candidate as dengue haemorrhagic fever therapy which has energy binding (∆G) and Inhibition Constanta (IC) lower than native ligand and ivermectin, it is nirurin with energy binding -4.87 kcal/mol. These candidate compounds have good absorption and distribution profiles so they are thought to be candidates for dengue fever therapy by targeting the NS3 Helicase receptor which is better than ivermectin and native ligands