Molecular Docking-Based Digital Screening for Dengue Virus NS2B-NS3pro Inhibitors

Prompt intervention to address dengue fever outbreaks in Indonesia is crucial due to their serious health risks. This study focuses on the NS2B-NS3pro protein, a key component of the Dengue Hemorrhagic Fever (DHF) virus. To identify potential antiviral treatments, we used molecular docking, a computational method that assesses binding affinity-the strength of interactions between the virus protein and antiviral compounds. The NS2B-NS3pro protein model used is 4 M 9 K. Our analysis, using a hybrid scoring function alongside empiric and knowledge-based scoring functions in Autodock Vina, found that Tannic-acid has the highest binding affinity at $\mathbf{- 1 5. 2} \mathbf{k c a l} /$ mol. However, according to Lipinski’s Rule of Five, Hydrocortisone-probutate, with a binding affinity of $10.8 \mathrm{kcal} / \mathrm{mol}$ and ranked 14th, also qualifies as a potential antiviral. This research produced a dataset of 1,118 entries with binding affinity values, which can be used for machine learning comparisons and developing new scoring functions for antiviral prediction.