Docking Simulation Analysis of Natural Ingredients as Anti Virus SARS-Cov-2 on Helicase Inhibitors
Nya Daniaty Malau *
Department of Physics Education, Universitas Kristen Indonesia, Indonesia.
St. Fatimah Azahra
Department of Chemistry Education, Universitas Kristen Indonesia, Indonesia.
*Author to whom correspondence should be addressed.
Abstract
Aims: To find active compounds from natural ingredients that have the potential to be antivirals of SARS-CoV-2.
Study Design: Simulation research.
Place and Duration of Study: Physics Laboratory, Department of Physics Education, Universitas Kristen Indonesia, between December 2021 and August 2022.
Methodology: The method used is a computational simulation commonly known as docking simulation or molecular docking. There are several steps taken, namely ligand and receptor preparation, docking simulation and analysis of simulation results.
Results: The results obtained were from 22 ligand compounds of natural material selected as helicase receptor inhibitors, 14 ligand compounds were found that met the requirements according to Lipinski's five rules, namely Emodin, Luteolin, Curcumin, Kaemferol, Quercetin, Myricetin, Scutellarein, 10-Gingerol, Shogaol, Mangostin, Piseatanol, Diallyl disulfide, Cyperotundone and Eugenol. Of the 14 ligand compounds simulated with helicase receptors, it turned out that 14 stable ligand compounds were used as helicase receptor inhibitors. However, among the 14 ligands, myricetin is the most stable ligand with the smallest Gibbs free energy value, which is -8.7 kcal/mol.
Conclusion: An active ingredient compound has been found that has the potential as an antivirus sars-COV-2 in the Helicase receptor, Myricetin from clove plants (Syzygium aromaticum). These results can be used as a basis for drug development for the development of SARS-COV-2 antivirus in the future.
Keywords: SARS-CoV-2, docking, ligand, gibbs free energy, drug