In silico evaluation of the anti-sickling activity of some essential oil compounds of Lippia multiflora Moldenke (Verbenaceae)
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Abstract
In the context of sickle cell disease, a genetic disorder affecting red blood cells, the search for alternative treatments is crucial.
The aim of this study is to use computer simulations to predict the efficacy of certain Lippia multiflora compounds in
combating this hemoglobinopathy. The methodology used is based on molecular modeling and in silico simulation
techniques. Ten molecules of plant were selected and their three-dimensional structures were constructed. Molecular docking
simulations were then carried out to assess the binding affinity between these secondary metabolites and hemoglobin S. The
results reveal that four chemical compounds from Lippia multiflora (cycloeucalenol, luteolin, verbascoside and zitosterin)
show promising affinity with the target protein, suggesting the plant's anti-sickle cell potential. However, further experimental
studies are needed to validate these predictions (potential efficacy) in order to confirm the actual efficacy of this medicinal
plant. This in silico approach thus paves the way for faster, more cost-effective pre-selection of promising medicinal plants for
future development of treatments for sickle cell disease.
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