PROFILING OF ANTIVIRUS AS EXCELENT AGENT FROM ACTIVE COMPOUNDS ON CITRUS AND MANGOSTEEN PEEL USING IN SILICO STUDY APPROACH
Abstract
Nurul Jadid Mubarakati1*, Sama' Iradat Tito1
1Departemen Biologi, Fakultas Matematika dan Pengetahuan Alam, Universitas Islam Malang Indonesia,
Jl MT Haryono 193, 65144 Jawa Timur
*Corresponding author: nurul.jadid@unisma.ac.id
Abstract
The aimed of this study was to analyzed and predicted the pharmacokinetic and toxicity properties as well as the affinity bonds between the active compounds in orange peel and mangosteen as antiviral. This research uses an in silico study approach through molecular docking analysis and ADMET-Toxicity screening using the pkCSM online tool program. The test ligands used were 27 compounds and 1 native ligand compound as a control. The results was showed that there were 10 active compounds that passed the pharmacokinetic prediction test that had free energy bonds (ΔG) from the active compound components that could potentially be sorted, namely Oxypeucedanin (-6.7) > Naringenin (-6.7) > Hesperetin (-6 ,7) > Heraclenin (-6.4) > Beta caryophyllene (-6.2) > Cadinene (-5.7) > Alpha copaene (-5.7) > Valencene (-5.7) > Alpha terpinol (- 5.3) > Alpha phellandrene (-5.1) for orange peel, while mangosteen peel is Mangostenone A (-7.5) > Gambogic acid (-7.3) > Tovophyllin B (-7.2) > Taxifolin ( -6.9) > Garcinone B (-6.9) > Smeathxanthone A (-6.7) > Ledol (-6.5) > Beta sitosterol (-6.5) > Anthocyanins (-6.4) > Hexadecanoic acid (-4.7). The bound amino acid residues are 41 residues that are bound by hydrogen bonds and are hydrophobic. Evaluation of the distribution of ADMET based on the value of plasma protein binding showed that the test compound could diffuse through the plasma membrane and interact according to pharmacological targets. In addition, the results of the toxicity test parameters indicate that Oxypeucedanin and Mangostenone A compounds have potential as antivirals.
Keywords:  antiviral; citrus peel; in silico; mangosteen  peel
