Abstract
Artesunate and its derivatives belong to a family of compounds that are highly effective against Malaria. This drug is active against several other conditions like neurodegerative diseases and cancer. The compound forms a metabolite dihydroartemisinine, which contain an endoperoxide bridge that is stimulated by heme iron leading to oxidative stress, protein and nucleic acid synthesis inhibition, morphologic changes and reduced growth and survival of parasites. This manuscript examines the structure and conformational preferences of the compound and investigates the energy and reactivity descriptors using computational simulations. Studies indicates that the compound forms stable self-assemblies with graphene quantum dots and modified graphene quantum dots, where the more stable complex was formed with the modified system. This self-assembly formation leads to enhancement in Raman activity of the compound after complex formation, hence can be used an analytical tool for the detection of the compound in a mixture. Natural bond orbital analysis examines the various intramolecular electron delocalisations. This drug is found to be a nonlinear optically active compound with respect to standards materials like urea and paranitroacetanilide. We also report the non covalent interactions present in the molecule, reduced density gradient, Lapalcian electron density and local information entropy of the molecule.
•Antimalarial drug Artesunate is carefully subjected to various quantum mechanical studies•It forms cluster with graphene and modified graphene quantum dots.•SERS is observed and can be used for detection of this compound in a mixture•Compound is highly NLO active.•Various electron descriptor analysis and reactivity properties presented.