The Potential of Specific Weak Mustard Bioactive Compounds (Nasturtium montanum Wall) as an Antipyretic Agent against Prostaglandin Synthase 2 (PTGS2) Target Protein by In Silico Dilla Anisa Ikhtira1, a) Fatchur Rohman1, b), Sri Rahayu Lestari1, c)
1Department of Biology Postgraduate State University of Malang
Prostaglandin synthase-2 (PTGS2), which is produced by the arachidonic acid (AA) route and metabolized by the enzyme cyclooxygenase 2 (COX2), is the enzyme that regulates fever, Prostaglandin E2 (PGE2) is produced when the COX-2 enzyme is inhibited, which lowers body temperature. The primary goal of treating fever is PTGS2 suppression using natural substances. This study uses molecular docking to estimate the toxicity and pharmacokinetic characteristics of mild mustard compounds in order to assess their ability to inhibit PTGS2. Using pyRix, simulated docking were carried out, and pyMOL and BIOVIA Discovery Studio were used to show the results. The findings demonstrated that the value of the free bond energy of the three weak mustard compounds: sinapic acid (−-6,7kcal/mol)- Epiprogoitrin (−-6,5kcal/mol) - and Sinigrin(−-5,7kcal/mol)were lowe rcompared to Ibuprofen (−-5,5Kcal/mol). Based on the type of chemical bond, the three compounds^ bonds were stronger than those of the control compounds. According to the ADMET test, the three chemicals were efficiently absorbed and dispersed by the digestive system and did not produce liver damage. The three compounds are suitable as low-toxicity oral medication options for the treatment of fever.
Keywords: Bioactive Compounds, Antipyretic Agent, Prostaglandin Synthase 2, In Silico
