SKRINING IN SILICO POTENSI SENYAWA ALLICIN DARI ALLIUM SATIVUM SEBAGAI ANTIPLASMODIUM
Abstract: Allicin compound
(2-propene-1- sulphinothioat acid S-2-propenyl ester) is known to have
potential as antiplasmodium in vitro. However, the inhibitory activity
mechanism of Allicin to plasmodium is still unknown. In this research, we
determined the inhibitory activity of Allicin in silico. Identification of
physicochemical properties of Allicin compound and two Allicin derivatives,
Alc1, Alc2 and Ac2Alc3 were also conducted.. Furthermore, analysis of
drug-likeness and adsorption-distribution-metabolism-excretion (ADME) were
carried out on the Allicin compound and its derivatives to find the potential
of these compounds as drug candidates. In determining the specific interaction,
we utilized molecular docking analysis between Allicin and its derivatives
against a protein target Cysteine ​​Protease (SP). Molecular docking results showed that Allicin
derivative, Alc2 (S-prop-2-en-1-yl 3-methylbut-2-ene-1-sulfinothioate,
C10H18OS2) has better potential as inhibitors than Allicin, based on the lower
bond energies and the inhibition constants, thus Alc2 can be used as an
antiplasmodium agent candidate.
Penulis: Fatmawaty, Muhammad
Hanafi, Rosmalena, Vivitri Dewi Prasasty
Kode Jurnal: jpkimiadd150651
