In silico screening of phytocompounds in Simarouba glauca towards identification of potential lead compounds to treat dengue viral infection

Abstract

Dengue is a viral disease with no specific antiviral or vaccine available for treatment. Nature has always been a source of drugs since ancient times. People have been using plants and their metabolites for various medical treatments. Simarouba glauca, as a potential crop, has many secondary metabolites with medicinal properties. The coumarins, quassinoids and alkaloids in various parts of S. glauca have been selected and predicted for their pharmacokinetics and pharmacodynamics properties. The stability during their interaction with a nonstructural protein Methyl transferase of DENV was predicted by molecular docking and Molecular Dynamic Simulation study. The study attempts to predict the phytocompounds in S. glauca as potential lead compounds to treat DENV infection.