Combined study of docking and molecular dynamics against DNV-3 SN1 protein by bixinoids
Aluísio Marques da Fonseca, Neidelênio Baltazar Soares, Maria Imaculada Lourenço Meirú, Regilany Paulo Colares, Moisés Maia Neto, Antonio Carlos Nogueira Sobrinho, Hélcio Silva dos Santos, Emmanuel Silva Marinho · Journal of Biomolecular Structure and Dynamics · 2022
Dengue (DENV), Zica virus (ZIKV), and Chikungunya fever (CHIK) are tropical diseases that have caused a lot of problems in general worldwide. Transmitted by mosquitoes of the species Aedes aegypti and albopictus, they have not been completely eradicated in the country, and their proliferation has only increased in the Northeast region. Within the structure of the virus, it is possible to verify the presence of glycoprotein SN1, which is responsible for its replication. If this macromolecule is inhibited using a specific or complex linker, it can interrupt its replication activity. An alternative to this problem has been using structures derived from natural products that have pharmacological properties. A dynamic and molecular docking combined study used computational simulation in the four isomeric forms of bixin against the SN1 protein. The Z,E-bixin and E,E-bixin isomers, both with affinity energy −6.7 and −6.5 Kcal/mol, presented the best results. Thus, bixin and its isomers, found in annatto seeds, maybe an initial proposal in the search for prototype compounds to study to fight this lethal virus in the future.Communicated by Ramaswamy H. Sarma