Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

• Main Authors: Moyeenul Huq, A. K. M., Roney, Miah, Dubey, Amit, Muhammad Hassan, Nasir, Tufail, Aisha, Mohd Fadhlizil Fasihi, Mohd Aluwi, Wan Maznah, Wan Ishak, Islam, Md. Rabiul, Saiful Nizam, Tajuddin
• Format: Article
• Language: English
• Published: Public Library of Science 2024
• Subjects: Q Science (General); TP Chemical technology
• Online Access: http://umpir.ump.edu.my/id/eprint/40860/1/Phenolic%20compounds%20of%20Theobroma%20cacao%20L.%20show%20potential%20against%20dengue.pdf; http://umpir.ump.edu.my/id/eprint/40860/; https://doi.org/10.1371/journal.pone.0299238

Background: Currently, there is no antiviral medication for dengue, a potentially fatal tropical infectious illness spread by two mosquito species, Aedes aegypti and Aedes albopictus. The RdRp protease of dengue virus is a potential therapeutic target. This study focused on the in silico drug discov...