Interaction analysis of hemin with antimalaria artemisinin groups through <i>in-silico</i> and <i>in-vitro</i> approach

Abstract

WHO has recommended the treatment of malaria with Artemisia annua L. in combination with another drug called Artemisinin Combination based Therapy (ACT), to overcome multiple drug resistance malaria. Artemisinin is very effective against P falciparum. Artemisinin has problems like short plasma half-life, limitation of bioavailability, less solubility in both oil and water and it is obtained in small amounts from natural sources. This research aims to study the effectiveness of a drug in-silico with docking approach and in-vitro antimalarial test against hemin bioavailibilitas. Due to the chemical structures, physical-chemical properties, chemical reactivity and the ability of drugs to interact with the receptor depends on the electronic structure, composition and interactions of all electrons with molecules. From this study, interaction between hemin with antimalarial in-silico by docking approach indicates that artemisinin derivatives group artesunat (ARTS) has the lowest binding energy compared with other derivatives, and also the level of hydrogen bonding. The interaction of hemin with antimalarial through UV-Vis test showed that at a wavelength of 400 nm, ARTS has a lower free energy of interaction compared with other ligands artemether (ARTE) and artemisinin (ARTM). Analysis interactions of artemisinin compounds or their derivatives with hemin in in-vitro by spectrophotometric method are consistent with molecular mechanical calculations using molecular docking. This indicates that the interaction artesunat has a lower free energy compared with other ligands artemether and artemisinin (Arte and ARTM). The existence of a significant interaction between hemin with antimalarial artemisinin derivatives showed no different between in-silico and UV-Vis identification.

Keywords: Artemisinin; In-silico (docking); Hemin; Antimalarial; In-vitro