Background: The Coronavirus disease 2019 (COVID-19) pandemic,
caused by the SARS-CoV-2 coronavirus, remains a global threat despite lifting
the health emergency. This pandemic has affected all areas of human life, with
the most devastating consequences affecting health and the economy. Scientists
from all continents have been mobilised to develop vaccines and medicines for
prevention and cure. In Burkina Faso, traditional healers proposed using
Scoparia dulcis L., a medicinal plant, to manage COVID-19. Scoparia dulcis L.
is a medicinal herb widely used in Africa, America, and Asia. More than 160
compounds with therapeutic potential have been found in S. dulcis.
Aim: This study aims to identify bioactive molecules from Scoparia
dulcis L. that could potentially inhibit the SARS-CoV-2 main protease (Mpro)
through in silico methods.
Methods: In silico screening
offers a quick drug-likeness evaluation of Scoparia dulcis L.- isolated
biomolecules toward SARS-CoV-2 targets, such as Mpro protease. A review of the
literature retrieved 35 biomolecules isolated from Scoparia dulcis. Compounds
isolated from polar extracts (water and alcohol) were used in this study.
Autodock Tools were used to optimise the selected ligands. All molecular
docking experiments were performed using AutoDock Vina® software. The potential
interactions of these biomolecules with the amino acid residues of the
SARS-CoV-2 Mpro protease were visualised. Affinities and probable oral route
delivery were assessed using reference molecules such as remdesivir and nelfinavir.
Findings: The screening allowed the retention of 20 hit molecules,
which had a better affinity for the target than the reference molecules
remdesivir and nelfinavir, and analysis of the results identified height lead
molecules with a significant interaction with the Mpro protease and being
druggable. There are six flavonoids: cirsimarin, cynaroside,
hydroxy-tetramethoxyflavone, gossypetin, luteolin, vitexin, one diterpene,
glutinol, and one glycoside, eugenyl-glucoside. These molecules interact with
methionine 6, and tyrosine 126 of SARS-CoV-2 Mpro. These two amino acids are
essential for the dimerisation of Mpro protease. Inhibitory action on Mpro
protease can be expected from these biomolecules.
Conclusion: Scoparia dulcis L. could help manage COVID-19 because
it contains biomolecules that can inactivate SARS-CoV-2 Mpro. These findings
provide a basis for further in vitro and in vivo validation of Scoparia dulcis
phytocompounds as potential anti-COVID-19 agents.
Author(s)
Details :-
Moussa
Ouedraogo
Laboratoire de Développement du Médicament (LADME), CEA-CFOREM,
Université Joseph KI ZERBO, Ouagadougou, Burkina Faso and UFR Sciences de la
Santé, Université Joseph KI ZERBO, Ouagadougou, Burkina Faso.
Windbedema Prisca
Ouedraogo
Laboratoire de Développement du Médicament (LADME), CEA-CFOREM, Université
Joseph KI ZERBO, Ouagadougou, Burkina Faso and UFR Sciences de la Santé,
Université Joseph KI ZERBO, Ouagadougou, Burkina Faso.
Hermann W. Yameogo
Laboratoire de Développement du Médicament (LADME), CEA-CFOREM, Université
Joseph KI ZERBO, Ouagadougou, Burkina Faso.
Inna T. Traore
Laboratoire de Développement du Médicament (LADME), CEA-CFOREM, Université
Joseph KI ZERBO, Ouagadougou, Burkina Faso and Institut de Recherche en
Sciences de la Santé (IRSS), CNRST, Ouagadougou, Burkina Faso.
Raïnatou Boly
Institut de Recherche en Sciences de la Santé (IRSS), CNRST, Ouagadougou,
Burkina Faso.
Noufou Ouedraogo
Institut de Recherche en Sciences de la Santé (IRSS), CNRST, Ouagadougou,
Burkina Faso.
Rasmané Semde
Laboratoire de Développement du Médicament (LADME), CEA-CFOREM, Université
Joseph KI ZERBO, Ouagadougou, Burkina Faso and UFR Sciences de la Santé,
Université Joseph KI ZERBO, Ouagadougou, Burkina Faso.
Sylvin Ouedraogo
Institut de Recherche en Sciences de la Santé (IRSS), CNRST, Ouagadougou,
Burkina Faso.
Please see the book
here :- https://doi.org/10.9734/bpi/psnid/v9/6494
No comments:
Post a Comment