Could Peganum harmala be effective in the treatment of COVID-19?
Özet
BACKGROUND: Predominant molecules in Peganum harmala leaves were detected using gas
chromatography-mass spectrometry (GC-MS). Based on the results of this analysis, most alkaloids,
fl avonoids and triterpenoids in found P. harmala was compiled from the literature in order to develop and lead
the production of effective inhibitor drugs for ACE2, main protease, and RNA dependent RNA polymerase
(RdRp) proteins of SARS-CoV-2 virus, which is today’s most contagious and deadly disease.
AIM: By comparing FDA-approved drugs used in the treatment of COVID-19, we aimed to determine whether
the molecules in P. harmala are effective against SARS CoV-2 in silico.
RESULTS AND CONCLUSION: P. harmala molecules were selected as drug candidates from the PubChem
web tool. Afterwards, molecular docking calculations of these inhibitor molecules were made with Maestro
Molecular modeling program by Schrödinger. The comparison of molecules with high inhibitory activities with
FDA-approved drugs was made. With molecular mechanics Poisson-Boltzmann surface area (MM-PBSA)
calculations, docking calculations of molecules that have high inhibitory activity, were tried to be verifi ed by
calculations in the range of 0-100 nanoseconds (Tab. 4, Fig. 6, Ref. 53).