Abstract
From January 1 to August 20, 2022, the Philippines recorded 128,346 dengue cases and 422 deaths, a significant increase from the 50,982 cases in 2021, according to the World Health Organization. This study aims to simulate the inhibition of the NS2B-NS3 protease of DENV-2 (PDB Code: 2FOM) using bioactive compounds from Tawa-Tawa and analyzing the toxicity properties of these compounds. The methods include AutoDock Vina for molecular docking, Biovia for interaction visualization, SwissADME for predicting oral bioavailability via Lipinski Analysis, and admetSAR for assessing blood-brain barrier permeability and toxicity. Ribavirin was used as a control drug. Out of over 200 phytochemicals present in Tawa-tawa, 18 were identified with binding affinities ranging from -10.50 to -5.76 kcal/mol, all surpassing the control drug Ribavirin's affinity of -5.41 kcal/mol. Further analysis using Lipinski's rule and ADMET tests narrowed these 18 candidates down to three potential drug candidates. Three compounds—Corchoionoside C, Luteolin-7-O-beta-D-glucopyranoside, and Corilagin —exhibit promising binding affinities and hydrogen bond interactions with the protease This study provides a deep understanding of Tawa-Tawa’s bioactive components interacting with the catalytic triad of the NS2B-NS3 protease of DENV-2 and predicts the ADMET profiles to assess potential toxicity.
