First Report on the Chemical Composition, Antioxidant Capacity, and Preliminary Toxicity to Artemia salina L. of Croton campinarensis Secco, A. Rosário & PE Berry (Euphorbiaceae) Essential Oil, and In Silico Study

Leonardo Souza da Costa; Ângelo Antônio Barbosa de Moraes; Jorddy Neves Cruz; Suraj N Mali; Lorena Queiroz Almeida; Lidiane Diniz do Nascimento; Oberdan Oliveira Ferreira; Everton Luiz Pompeu Varela; Sandro Percário; Mozaniel Santana de Oliveira; Eloisa Helena de Aguiar Andrade

doi:10.3390/antiox11122410

First Report on the Chemical Composition, Antioxidant Capacity, and Preliminary Toxicity to Artemia salina L. of Croton campinarensis Secco, A. Rosário & PE Berry (Euphorbiaceae) Essential Oil, and In Silico Study

Antioxidants (Basel). 2022 Dec 6;11(12):2410. doi: 10.3390/antiox11122410.

Affiliations

¹ School of Chemical Engineering, Institute of Technology, Universidade Federal do Pará, Belem 66075-110, Brazil.
² Adolpho Ducke Laboratory, Coordination of Botany, Emílio Goeldi Museum of Pará, Belem 66077-830, Brazil.
³ Laboratory of Functional and Structural Biology, Institute of Biological Sciences, Universidade Federal do Pará, Belem 66075-110, Brazil.
⁴ Department of Pharmacy, Government College of Pharmacy, Affiliated to Shivaji University, Kolhapur, Karad 415124, Maharashtra, India.
⁵ Oxidative Stress Research Laboratory, Biological Sciences Institute, Universidade Federal do Pará, Belem 66075-110, Brazil.

Abstract

Croton campinarensis Secco, A. Rosário & PE Berry is an aromatic species recently discovered in the Amazon region. This study first reports the chemical profile, antioxidant capacity, and preliminary toxicity to A. salina Leach of the essential oil (EO) of this species. The phytochemical profile of the essential oil was analyzed by gas chromatography (GC/MS) and (GC-FID). The antioxidant capacity of the EO was measured by its inhibition of ABTS^•+ and DPPH^• radicals. Molecular modeling was used to evaluate the mode of interaction of the major compounds with acetylcholinesterase (AChE). The results indicate that the EO yield was 0.24%, and germacrene D (26.95%), bicyclogermacrene (17.08%), (E)-caryophyllene (17.06%), and δ-elemene (7.59%) were the major compounds of the EO sample. The EO showed a TEAC of 0.55 ± 0.04 mM·L^-1 for the reduction of the ABTS^•+ radical and 1.88 ± 0.08 mM·L^-1 for the reduction of the DPPH^• radical. Regarding preliminary toxicity, the EO was classified as toxic in the bioassay with A. salina (LC₅₀ = 20.84 ± 4.84 µg·mL^-1). Through molecular docking, it was found that the majority of the EO components were able to interact with the binding pocket of AChE, a molecular target related to toxicity evaluated in A. salina models; the main interactions were van der Waals and π-alkyl interactions.

Keywords: Amazon; bioactive compounds; molecular modeling; natural products; new species.

Grants and funding

Universidade Federal do Pará, Pró-Reitoria de Pesquisa e Pós-Graduação (PROPESP), Programa de Apoio à Publicação Qualificada—PAPQ, EDITAL 02/2022—PROPESP and the APC were funded by the Universidade Federal do Pará.