Phenolic compounds of Zanthoxylum armatum DC as potential inhibitors of urease and SARS-CoV2 using molecular docking approach and with simulation study

The anti-urease effects of active extract and three isolated phenolic compounds viz., chlorogenic acid, trans-ferulic acid, and gallic acid of leaves of Zanthoxylum armatum DC were evaluated. The compounds were identified based on HPLC-PDA, HR-MS, and NMR analysis. Molecular docking analysis revealed that these compounds significantly interacted with Helicobacter pylori urease and SARS-CoV2 vital proteins. Chlorogenic acid was found to show the strongest interaction with the H. pylori urease and coronavirus main protease (Mpro, also called 3CLpro), while gallic acid with five spike proteins (Cathepsin L) of SARS-CoV2. The compounds were checked for their drug-likeliness character and were found to pass the Lipinski filter and abide by Veber's rule and passed through ADMET. Chlorogenic acid was simulated for 50 ns using GROMACS. The study shows that chlorogenic acid isolated from Z. armatum could be a significant antagonist of the H. pylori urease.