IDENTIFICATION OF NOVEL COUMARIN BASED COMPOUNDS AS POTENTIAL INHIBITORS OF THE 3-CHYMOTRYPSIN-LIKE MAIN PROTEASE OF SARS-COV-2 USING DFT, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDIES

G. Salgado Moran, Wilson V. Cardona, Lorena Gerli Candia, L. H. Mendoza-Huizar, Tooba Abdizadeh

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

SARS-CoV-2 is the pandemic disease-causing agent COVID-19 with high infection rates. Despite the progress made in vaccine development, there is an urgent need for the identification of antiviral compounds that can tackle better the different phases of SARS-CoV-2. The main protease (Mpro or 3CLpro) of SARS-CoV-2 has a crucial role in viral replication and transcription. In this study, an in silico method was executed to elucidate the inhibitory potential of the synthesized 6-tert-octyl and 6-8-ditert-butyl coumarin compounds against the major protease of SARS-CoV-2 by comprehensive molecular docking and density functional theory (DFT), ADMET properties and molecular dynamics simulation approaches. Both compounds shown favorable interactions with the 3CLpro of the virus. From DFT calculations, HOMO-LUMO values and global descriptors indicated promising results for these compounds. Furthermore, molecular dynamics studies revealed that these ligand-receptor complexes remain stable during simulations and both compounds showed considerably high binding affinity to the main SARS-CoV-2 protease. The results of the study suggest that the coumarin compounds 6-tert-octyl and 6-8-ditert-butyl could be considered as promising scaffolds for the development of potential COVID-19 inhibitors after further studies.

Original languageEnglish
Pages (from-to)5521-5536
Number of pages16
JournalJournal of the Chilean Chemical Society
Volume67
Issue number2
DOIs
Publication statusPublished - Jun 2022

Keywords

  • Coumarin
  • COVID-19
  • Density functional theory
  • Molecular docking
  • Molecular dynamics
  • SARS-CoV-2

ASJC Scopus subject areas

  • General Chemistry

Fingerprint

Dive into the research topics of 'IDENTIFICATION OF NOVEL COUMARIN BASED COMPOUNDS AS POTENTIAL INHIBITORS OF THE 3-CHYMOTRYPSIN-LIKE MAIN PROTEASE OF SARS-COV-2 USING DFT, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDIES'. Together they form a unique fingerprint.

Cite this