Analysis of molecular interactions between flavones and dengue DENV E – 3 protein by In silico approach
Cecilia Espíndola · SCIREA Journal of Chemistry · 2023
The DENV dengue virus belongs to the Flaviviridae family, a group of four serotypes that circulate freely in the different endemic regions causing dengue disease. This disease is transmitted by the female Aedes aegypti and Aedes albopictus mosquitoes. Due to the variety of serotypes and genotypes existing in the same zone, it has been difficult to develop a vaccine due to the complexity of the immune response against dengue disease. Flavones such as 7,8-dihydroxyflavone-tropoflavin, 5,6,7-trihydroxyflavone-baicalein, and 3',4',5,6-tetrahydroxyflavone-luteolin show antiviral activity. The different types of H-Bonds, π-π stacking, and π-cation molecular interactions that occur in the tropoflavin, baicalein, and luteolin, and DENV E-3 protein complexes has been analyzed, and different Kbinding has been identified. Similarly, the linkages between the different flavone and DENV E-3 protein domains for the application of the flavones tropoflavin, baicalein, and luteolin as anti-DENV E-3 agents has been analyzed. Results presented in this study could be useful for compound design and antiviral studies.