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

Oscar Herrera-Calderon, Josefa Bertha Pari-Olarte, Luz Josefina Chacaltana-Ramos, Jose Santiago Almeida-Galindo, Vidalina Andia-Ayme, Gilmar Peña-Rojas, Jorge Luis-Arroyo-Acevedo, Eddie Loyola-Gonzales

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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 antiinflammatory 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.

Original languageEnglish
Pages (from-to)1743-1754
Number of pages12
JournalJournal of Pure and Applied Microbiology
Volume16
Issue number3
DOIs
StatePublished - Sep 2022
Externally publishedYes

Bibliographical note

Publisher Copyright:
© The Author(s) 2022.

Keywords

  • Antibacterial
  • Docking Analysis
  • Dodoviscin
  • In-silico
  • Medicinal Plants
  • Molecular Dynamic

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