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 reveale...
| Published in: | Natural Product Research Vol. 37; no. 12; pp. 1993 - 1998 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Published: |
Taylor & Francis Ltd
Jun2023
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=163955279&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 163955279 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 14786419 RFT jtl: Natural Product Research issn: 14786419 maglogo: Y pubinfo: dt: Jun2023 vid: 37 iid: 12 pid: 377 pub: Taylor & Francis Ltd place: Philadelphia, Pennsylvania artinfo: ui: 163955279 158568885 10.1080/14786419.2022.2110096 163955279 ppf: 1993 ppct: 5 formats: tig: atl: Phenolic compounds of Zanthoxylum armatum DC as potential inhibitors of urease and SARS-CoV2 using molecular docking approach and with simulation study. aug: au: Chelleng, Nilamoni Puzari, Minakshi Chetia, Pankaj Tamuly, Chandan affil: CSIR-North East Institute of Science and Technology, Branch Itanagar, Arunachal Pradesh-791110, India sug: ab: 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. pubtype: Academic Journal doctype: Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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