SCREENING OF NATURAL COMPOUNDS OF Peganum harmala AND Glycyrrhiza glabra AGAINST THE MAIN PROTEASE OF SARS COV-2 BY AUTODOCK PROGRAM J. Joldasov 1 , A. Eshimbetov 2 1) Karakalpak State University, Nukus, Uzbekistan 2) Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan In Silico methods are widely used to predict new biologically active compounds [1].
Molecular docking plays important role among
in Silico methods [1]. This method has
been used to investigate the binding of many compounds to the main protease (Mpro) of
SARS COV-2 [2]. On this basis, and in order to search for new antiviral compounds, a
screening of natural compounds of plants
Peganum harmala L . and
Glycyrrhiza glabra L . was carried out. These plants are widely distributed in the territory of Karakalpakstan
republic and they are used in folk medicine for many years.
For this purpose, firstly the binding energies (BE, kcal/mol) of danoprevir,
ivermectin, lopinavir, oseltamivir, remdesivir and ritonavir with the main protease were
studied by AutoDock molecular docking program [3]. For these compounds, the binding
energy range has been determined as BE = -9 ‒ -10 kcal/mol. The alkaloids of
Peganum harmala L . and the steroid compounds of
Glycyrrhiza glabra L . were then screened.
The binding energies of the studied compounds were weaker than the above mentioned
compounds and their BE values not entered the BE range.
After that, hypothetical structures involving the alkaloids garmalol and peganine, and
also glycyrrhetinic acid were designed to study their binding energies with the Mpro. As
a result, on the basis of aminoglycoside, garmalol and peganine moieties, and also
glycyrrhetinic acid three new structures (G2G, G2P and G2GA) were proposed, which
have a stronger interaction (BE=-11.68, -11.35, -13.04 kcal/mol) with the main protease
of SARS CoV-2. The studies carried out may encourage chemists to synthesize the
designed structures and can serve as a basis for targeted synthesis.