Pencarian Obat Antimalaria Berbasis Komputer dalam Mendukung Digitalisasi Universitas Kristen Indonesia

Malau, Nya Daniaty and Azzahra, St Fatimah (2020) Pencarian Obat Antimalaria Berbasis Komputer dalam Mendukung Digitalisasi Universitas Kristen Indonesia. In: Bunga Rampai Karya Ilmiah Dosen “Digitalisasi dan Internasionalisasi Menuju APT Unggul dan UKI Hebat” Dies Natalis ke 67 Universitas Kristen Indonesia. UKI Press, Jakarta, pp. 315-331.

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Abstract

The era of digitalization in the 4.0 industrial revolution has demanded that every university anywhere, including in Indonesia, be able to become a university that is ready for a digitalization system. Universitas Kristen Indonesia is a private university in Jakarta that is starting to improve itself to become a university that implements a digitalization system so that it can compete with other universities in the world. One of the ways to support the Universitas Kristen Indonesia towards a university with a digitalized system is by developing research that leads to a digital system. One of them is by conducting research that utilizes digitization in finding malaria drug candidates. Malaria is an infectious disease that can be found in almost all parts of the world, especially in tropical and sub-tropical countries. In this study, an analysis of the mechanisms and interactions between the plasmepsin enzyme and the ligand acting as an inhibitor will be carried out through the in silico study method, namely by using a molecular docking simulation. The ligand compounds are Kaempferol 3-glucosyl- (1-3) -rhamnosyl- (1-6) -galactoside; Lycopene; and Sanggenofuran A. The results obtained are bond-free energy (ΔG) produced by the ligand compound Kaempferol 3-glucosyl- (1-3) -rhamnosyl- (1-6) -galactoside is -11.5; Lycopene is -5.9; and Sanggenofuran A is -8.2. For the hydrogen bond parameters analyzed, the Kaempferol 3-glucosyl- (1-3) -rhamnosyl- (1-6) -galactoside ligands have 1 hydrogen bond while the Lycopene ligand; and Sanggenofuran A has no hydrogen bonds. Meanwhile, if the hydrophobic interaction parameters are analyzed, the three ligands have hydrophobic interactions characterized by the presence of reacting hydrophobic residues. From the analysis of these parameters, it can be concluded that the Kaempferol 3-rhamnosyl- (1-3) - rhamnosyl- (1-6) -glucoside flavonoid ligand which is known to have antibacterial and antimalarial activity, is the most appropriate compound as a candidate for new anti-malarial compounds for the plasmepsin enzyme. Keywords: docking, ligands, flavonoids, antimalarials, digitization

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