Chemical Composition and In Vitro and In Silico Antileishmanial Evaluation of the Essential Oil from Croton linearis Jacq. Stems

Abstract

Croton linearis Jacq. is an aromatic shrub that has been utilized in traditional medicine in the Bahamas, Jamaica, and Cuba. Recent studies have revealed the antiprotozoal potential of its leaves. The present work is aimed to identify the volatile constituents of essential oil from the stems of C. linearis (CLS-EO) and evaluate its in vitro antileishmanial activity. In addition, an in silico study of the molecular interactions was performed using molecular docking. A gas chromatographic–mass spectrometric analysis of CLS-EO identified 1,8-cineole (27.8%), α-pinene (11.1%), cis-sabinene (8.1%), p-cymene (5.7%), α-terpineol (4.4%), epi-γ-eudesmol (4.2%), linalool (3.9%), and terpinen-4-ol (2.6%) as major constituents. The evaluation of antileishmanial activity showed that CLS-EO has good activity on both parasite forms (IC50Promastigote = 21.4 ± 0.1 μg/mL; IC50Amastigote = 18.9 ± 0.3 μg/mL), with a CC50 of 49.0 ± 5.0 μg/mL on peritoneal macrophages from BALB/c mice (selectivity index = 2 and 3 using the promastigote and amastigote results). Molecular docking showed good binding of epi-γ-eudesmol with different target enzymes of Leishmania. This study is the first report of the chemical composition and anti-Leishmania evaluation of CLS-EO. These findings provide support for further studies of the antileishmanial effect of this product.

Promising Antileishmanial Activity of Micromeria nervosa Essential Oil: In Vitro and In Silico Studies

“…Regarding α-pinene, the in silico study aligns with previous experimental results, indicating its weak interaction with lanosterol demethylase (binding energy of −5.5 kcal/mol). In fact, a previous study outlined a similar affinity reporting a binding energy of −5.63 kcal/mol [47]. However, it should be noted that the leishmanicidal activity of α-pinene is explained by a different mechanism of action.…”

Editorial for the Special Issue “Antiprotozoal Activity of Natural Products”

“…A study by Setzer and coworkers reported the chemical characterization and in vitro and in silico antileishmanial evaluation of the essential oil (EO) from Croton linearis Jacq. stems (CLS-EO) [5]. Croton linearis is an aromatic shrub with a history of traditional medicinal use in the Bahamas, Jamaica, and Cuba, known for its antiprotozoal properties.…”