The impact of adding a functional group to the antimalarial drug Artemisinin on its penetration into biological membranes using molecular dynamics simulation

Artemisinin is one of the most important natural products derived from plants, which hasattracted the attention of international communities to the extent that it has been dubbed the "Hot" drug[۱]. This compound is extracted from the sweet wormwood plant (Artemisia annua) and has a chemicalformula of C۱۵H۲۲O۵ [۲]. In addition to its effectiveness in treating malaria, this compound also hasanti-inflammatory and Coronavirus effects [۳]. However, due to its disadvantages such as low solubilityin water, which is directly related to decreased permeability in membranes, its use is limited. Therefore,due to the importance of this compound in a wide range of diseases, researchers have been seeking tosynthesize and develop other derivatives of Artemisinin. One of the most important synthesizedderivatives of this compound is Artemisone, which has an amino functional group at carbon C۱۰compared to Artemisinin. This study aims to investigate the effect of the functional group of Artemisoneon the permeability of these compounds in biological membranes using molecular dynamicssimulations. Based on the results obtained from simulations such as MSD, density, and Area per lipid,it was observed that the addition of an amino functional group to the Artemisinin molecule improvesthe penetration of the molecule into the studied biological membrane compared to the Artemisininmolecule.

کلیدواژه ها:

olecular dynamic simulation ، Artemisinin ، Artemisone ، Biological membrane