Institute of Exact Sciences and Nature, University of International Integration of Afro-Brazilian Lusophony, Acarape, Brazil.
Academic Master in Sociobiodiversity and Sustainable Technologies, Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Acarape, Brazil.
J Biomol Struct Dyn. 2023 Jul;41(10):4549-4559. doi: 10.1080/07391102.2022.2070282. Epub 2022 May 5.
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 and , 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.
登革热（DENV）、寨卡病毒（ZIKV）和基孔肯雅热（CHIK）是热带疾病，在全球范围内造成了很多问题。这些疾病通过 和 两种蚊子传播，尚未在该国完全根除，其传播在东北地区只增不减。在病毒结构中，可以验证糖蛋白 SN1 的存在，该蛋白负责其复制。如果使用特定或复杂的连接子抑制这种大分子，可以中断其复制活性。解决这个问题的一种方法是使用具有药理特性的天然产物衍生结构。一项动态和分子对接联合研究使用计算模拟研究了胭脂树素的四种异构体对 SN1 蛋白的作用。Z，E-胭脂树素和 E，E-胭脂树素异构体都具有亲和力能量-6.7 和-6.5 Kcal/mol，表现出最好的结果。因此，胭脂树素及其异构体存在于胭脂树种子中，可能是未来寻找用于研究对抗这种致命病毒的原型化合物的初步建议。由 Ramaswamy H. Sarma 交流。
