Abstract
Nature has always been a source of drug candidates. Since ancient times, people have been using plants and their metabolites for various medicinal purposes. Glaucarubinone is a quassinoid present in the family Simaroubaceae. Simarouba glauca, also known as Laxmitaru or paradise tree is grouped under the family Simaroubaceae, Glaucarubinone present in S. glauca is known for its medicinal property. Molecular docking methods are widely used to investigate the interactions between a drug candidate and its target, and to discern the therapeutic action to design new drug candidate with enhanced activities. The information generated from docking studies helps to obtain an insight into interactions of drug candidate with amino acid in the active site of the target proteins, and to predict the binding energy of ligands to the target. By molecular Dynamic Simulation, the flexibility and the conformational stability of target proteins-glaucarubinone complex is confirmed.
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