Molecular Docking of Phytochemical Compounds of Momordica charantia as Potential Inhibitors against SARS-CoV-2

Infect Disord Drug Targets. 2022;22(3):e130122200221. doi: 10.2174/1871526522666220113143358.

Abstract

Background: Coronavirus disease 2019 (COVID-19) has been recently declared as a global public health emergency, where the infection is caused by SARS-CoV-2. Nowadays, there is no specific treatment to cure this infection. The main protease (Mpro) of SARS-CoV-2 and SARS spike glycoprotein- human ACE2 complex have been recognized as suitable targets for treatment, including COVID-19 vaccines.

Objective: In our current study, we identified the potential of Momordica charantia as a prospective alternative and a choice in dietary food during a pandemic.

Materials and methods: A total of 16 bioactive compounds of Momordica charantia were screened for activity against 6LU7 and 6CS2 with AutoDockVina.

Results: We found that momordicoside B showed the lowest binding energy compared to other compounds. In addition, kuguaglycoside A and cucurbitadienol showed better profiles for drug-like properties based on Lipinski's rule of five.

Conclusion: Our result indicates that these molecules can be further explored as promising candidates against SARS-CoV-2 or Momordica charantia can be used as one of the best food alternatives to be consumed during the pandemic.

Keywords: Antiviral; COVID-19; Momordica charantia; SARS-CoV-2; molecular docking; phytochemical compounds.

MeSH terms

  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology
  • Antiviral Agents / therapeutic use
  • COVID-19 Drug Treatment*
  • COVID-19 Vaccines
  • Humans
  • Molecular Docking Simulation
  • Momordica charantia*
  • Phytochemicals / pharmacology
  • Phytochemicals / therapeutic use
  • Prospective Studies
  • SARS-CoV-2

Substances

  • Antiviral Agents
  • COVID-19 Vaccines
  • Phytochemicals