The data on molecular docking of cinnamic acid amide on dengue viral target NS2B/NS3

A natural occurring class compound, cinnamic acid is composed of a benzene ring, an alkene double bond and an acrylic acid functional group. Due to the feasibility of its structure modifications with a variety of compounds, cinnamic acids have been actively explored to improve their biological efficacy. Cinnamic acid derivatives have been reported to exhibit an antimicrobial property. Despite the beneficial properties of cinnamic acid derivatives, the antiviral activity of the amide derivatives especially against the dengue virus is poorly defined. Herein, the cinnamic amide derivatives were evaluated for their potential as an anti-dengue virus through the in-silico analysis of the derivatives. This data aimed to analyze the interactions of the derivatives against the non-structural protein of viral target, dengue virus type 2 (DENV-2) NS2B/N3. The evaluation was based on binding affinity, interaction type (bond type and distance) and interaction with amino acids. Three derivatives (CAA15, CAA16 and CAA17) with the best docking score were reported. Enhanced understanding of the interaction acquired from this analysis provide a useful information on for the prediction of the binding behavior affinity of cinnamic amide derivatives and is ultimately useful in the rational design of drugs to synthesis new compounds with the potential benefits against DENV-2.