Anti-viral effectuality of plant polyphenols against mutated dengue protein NS2B47-NS3: A computational exploration

ABSTRACT

Dengue fever is a tropical endemic disease that is transmitted by the female Aedes aegypti mosquitoes around the world. In dengue patients, the severe vascular leak, bleeding and organ failure underlines the severity of this disease. It affects 100 million people each year and half a million cases of dengue hemorrhagic fever are recorded worldwide. In addition, the combined infections of COVID-19 and dengue fever cause serious health problems for those infected. Because polyphenolic compounds have the ability to regulate and restore the immune system, the intervention of biological tools is required to find an accurate polyphenolic compound from plants to combat these viral diseases. In this computational study, we used a range of software to explore the anti-dengue potential of the selected polyphenols, while the database was also used to explore diseased enzymes and drug targets in the dengue pathways of Homo sapiens. All examined polyphenols showed excellent docking values after molecular docking and also showed remarkable hydrogen bond interactions between the ligand and the dengue protein. Among the polyphenols tested, (R)-(+)-rosmarinic acid has a docking score of −8451 with an energy value of −59,860. After that, curcumin has the second best docking score of −8.221, followed by D - (+) - catechin (−7.042) and epicatechin (−7.069). In addition, molecular dynamic simulations demonstrate that the complex of (R) - (+) - rosmarinic acid and dengue protein has a solid understanding of the precise interactions. The current study suggests that this is the first report of such compounds against the dengue virus, despite extensive research on these substances in previous research. Moreover, we expect these polyphenols to show promising effects when used in antiviral research such as in-vitro and in-vivo studies. In addition, toxicological studies such as adsorption, distribution, metabolism, and excretion are required before further exploration of the polyphenols, as this will help to understand the biological processes of these potential polyphenols. © 2022 Elsevier Inc.