| Summary: | Abstract Dengue virus infection poses a significant global health threat, especially in tropical and subtropical regions, leading to severe conditions such as dengue hemorrhagic fever and shock. To battle dengue virus infections, the phytoconstituents from Mimosa pudica offer a possibly safer and more effective alternative treatment. This research aims to explore the computational method to understand the interaction of phytoconstituents with the target NS2B-NS3 protease enzyme. This will allow us to develop a new inhibitor against the NS2B-NS3 protease. AutoDock Vina 1.5.7 revealed the binding affinity of M. pudica phytoconstituents and reference Ribavirin. STopTox 3.0 aided toxicity prediction. Notably, Flavylium and Mimosine exhibited promising binding affinities (− 7.6 and − 6.5 kcal/mol, respectively) akin to reference drug Niclosamide (− 7.4 kcal/mol), suggesting their potential as NS2B-NS3 protease inhibitors against dengue virus. Residue Leu74 and Asn152 contributed to binding interaction as well as affinity. However, due to predicted toxicity of Flavylium, we have modified it into Flavan. The Flavan showed promising result with − 7.7 kcal/mol binding energy. The binding stability was validated by MD simulation study at 100 ns. Interestingly, both phytoconstituents (Flavylium and Mimosine) showed significant membrane permeability. These findings hold promise for developing novel therapeutic agents combating dengue virus infections, providing a crucial starting point for further investigations.
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