Dilla Anisa Ikhtira, Fatchur Rohman, Sri Rahayu Lestari
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 two weak mustard compounds: Apigenin (-8.9 kcal/mol) and Scopoletin (-7.0 kcal/mol) were lower compared to Diclofenac (-6.2 Kcal/mol). Based on the type of chemical bond, the two compounds' bonds were stronger than those of the control compounds. The three compounds are suitable as low-toxicity oral medication options for the treatment of fever. © 2025 American Institute of Physics Inc.. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Malang, Indonesia
