Acalypha wilkesiana L - A potential anti-stearoyl-CoA desaturase agent: Insilico and network pharmacology studies

Abstract

The activity of Seborrheic dermatitis on the skin of children still remains of the dermatoses of male and female babies in the early days of their existence. Acalypha wilkesiana L have been employed by mothers to combat Seborrheic dermatitis, yet, the descriptors responsible for such activity as well as the nonbonding interactions between the selected phytochemicals and stearoyl-CoA desaturase has not been explored. The studied compounds were optimized using Spartan’14 software as well as molecular operating environments (MOE) for docking, Cytoscape software for compound-protein interaction network, Gromacs for molecular dynamic simulation as well ADMETSar for pharmacokinetics studies. The selected compounds proved to have anti-stearoyl-CoA desaturase properties via the calculated descriptors obtained from the chemical compounds obtained from Acalypha wilkesiana L as well as from the result from molecular modeling studies. The Pharmacokinetics results were observed and reported appropriately.