Periodical
Leishmanicidal and cytotoxic activity of essential oil from the fruit peel of Myrciaria floribunda(H. West ex Willd.) O. Berg: Molecular docking and molecular dynamics simulations of its major constituent onto Leishmaniaenzyme targets
| العنوان: | Leishmanicidal and cytotoxic activity of essential oil from the fruit peel of Myrciaria floribunda(H. West ex Willd.) O. Berg: Molecular docking and molecular dynamics simulations of its major constituent onto Leishmaniaenzyme targets |
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| المؤلفون: | Barbosa, Deyzi Caroline da Silva, Holanda, Vanderlan Nogueira, Ghosh, Arabinda, Maia, Rafael Trindade, da Silva, Welson Vicente, Lima, Vera Lúcia de Menezes, da Silva, Márcia Vanusa, dos Santos Correia, Maria Tereza, de Figueiredo, Regina Celia Bressan Queiroz |
| المصدر: | Journal of Biomolecular Structure and Dynamics; December 2022, Vol. 40 Issue: 23 p13001-13016, 16p |
| مستخلص: | AbstractCutaneous Leishmaniasis (CL) is a neglected disease characterized by highest morbidity rates worldwide. The available treatment for CL has several limitations including serious side effects and resistance to the treatment. Herein we aimed to evaluate the activity of essential oil from the peel of Myrciaria floribundafruits (MfEO) on Leishmania amazonensis. The cytotoxic potential of MfEO on host mammalian cells was evaluated by MTT. The in vitroleishmanicidal effects of MfEO were investigated on the promastigote and intracellular amastigote forms. The ultrastructural changes induced by MfEO were evaluated by Scanning Electron Microscopy (SEM). The molecular docking of the major compounds δ-Cadinene, γ-Cadinene, γ-Muurolene, α-Selinene, α-Muurolene and (E)–Caryophyllene onto the enzymes trypanothione reductase (TreR) and sterol 14-alpha demethylase (C14DM) were performed. Our results showed that MfEO presented moderate cytotoxicity for Vero cells and macrophages. The MfEO inhibited the growth of promastigote and the survival of intracellular amastigotes, in a dose- and time- dependent way. The MfEO presented high selectivity towards amastigote forms, being 44.1 times more toxic for this form than to macrophages. Molecular docking analysis showed that the major compounds of MfEO interact with Leishmaniaenzymes and that δ-Cadinene (δ-CAD) presented favorable affinity energy values over TreR and C14DM enzymes, when compared with the other major constituents. Molecular dynamics (MD) simulation studies revealed a stable binding of δ-CAD with lowest binding free energy values in MMGBSA assay. Our results suggested that δ-CAD may be a potent inhibitor of TreR and C14DM enzymes. Communicated by Ramaswamy H. Sarma |
| قاعدة البيانات: | Supplemental Index |
| تدمد: | 07391102 15380254 |
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| DOI: | 10.1080/07391102.2021.1978320 |