In silico Evaluation of Dodonic Acid from Dodonaea viscosa Jacq on Target Proteins from Staphylococcus aureus

Abstract

Dodonaea viscosa Jacq is known as “chamana” in the popular flora of Peru. The traditional medicine uses its leaves as ingredient in fermented beverages from Zea mays and also in external uses for anti-inflammatory diseases. The aim was to study the role of dodonic acid against several protein targets of S. aureus. This study was focused on to analyse the role of dodonic acid against S. aureus target proteins such as on Sortase-A, DNA gyrase, dihydrofolate reductase (DHFR), clumping factor, dehydrosqualene synthase, and undecaprenyl di-phosphate synthase as a promising candidate molecule. The docking analysis of dodonic acid showed the best docking score energy on S. aureus undecaprenyl diphosphate synthase with -11.2 kcal/mol and demonstrated to be a very stable molecule at physiological conditions during the molecular dynamic for 50 ns. As conclusion, the extract demonstrated to be active against S. aureus and dodonic acid might be a promising molecule acting on the S. aureus undecaprenyl diphosphate synthase.