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Structure-based pharmacophore design and screening for potential inhibitors of E protein of Dengue virus as a loom for Dengue

Indu Purushothaman, Girija Saravanan, Aruna Sundararajan, Meena Karunaguran Sulochana.

Abstract
Dengue virus (DENV) poses a continuous threat worldwide with an estimated 2.5 billion people at the risk of dengue infection. It was believed to be the infection in the tropical region but had extended and spread around the globe. The dengue E protein is involved in the viral fusion and act as a potential target against dengue virus. In the present study structure based pharmacophore design and screening and ADMET analysis using Discovery studio (4.0) was applied to identify potential hits against the hydrophobic pocket of dengue E protein. The screened compounds based on the pharmacophore feature were further validated and finally three leads were obtained. The pharmacophore model and the docking study generated three lead molecules Ophiopoginin D with a binding energy of -146.36 Kcal/mol followed by Calmisttrin D with a binding energy of -118.73 Kcal/mol and BTB 08305 with a binding energy of -99.96 Kcal/mol and exhibited best fit value. The ADMET profile showed that all the three lead molecules is non toxic, non carcinogenic and non hepatotoxic by in silico study. The compound Calmisttrin D exhibited good blood brain barrier permeability and human intestinal adsorption is hypothesised to have antiviral activity against dengue virus and so further in vitro and in vivo evaluation is recommended.

Key words: Dengue virus, pharmacophore feature, E protein, Calmisttrin D



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