Petroselinum crispum L ., essential oil as promising source of bioactive compounds, antioxidant, antimicrobial activities : In vitro and in silico predictions

Ghizlane Nouioura; Mohamed El Fadili; Naoufal El Hachlafi; Hatem A Abuelizz; Ahmed Elfallaki Elidrissi; Mohamed Ferioun; Najoua Soulo; Sara Er-Rahmani; Badiaa Lyoussi; Elhoussine Derwich

doi:10.1016/j.heliyon.2024.e29520

Petroselinum crispum L ., essential oil as promising source of bioactive compounds, antioxidant, antimicrobial activities : In vitro and in silico predictions

Heliyon. 2024 Apr 16;10(8):e29520. doi: 10.1016/j.heliyon.2024.e29520. eCollection 2024 Apr 30.

Authors

Affiliations

¹ Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health and Quality of Life (SNAMOPEQ), Faculty of Sciences Dhar El Mehraz, Sidi Mohamed Ben Abdellah University, Fez, 30 000, Morocco.
² LIMAS Laboratory, Faculty of Sciences Dhar El Mehraz, Sidi Mohamed Ben Abdellah University, Fez, 30 000, Morocco.
³ Laboratory of Microbial Biotechnology and Bioactive Molecules, Sciences and Technologies Faculty, Sidi Mohamed Ben Abdellah University, Imouzzer Road, Fez, 30000, Morocco.
⁴ Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia.
⁵ Natural Resources and Environmental Laboratory. Taza Polydisciplinary Faculty, Sidi Mohamed Ben Abdellah University, Fez, Morocco.
⁶ Department of Chemistry, University of Torino, 10125, Torino, Italy.
⁷ Unity of GC/MS and GC, City of Innovation, Sidi Mohamed Ben Abdellah University, Fez, Morocco.

Abstract

This exploratory study aims to identify the volatile compounds in PC-Eo (Petroselinum crispum L. essential oil) and evaluate its antioxidant and antimicrobial properties in vitro. Molecular docking, drug-likeness prediction, and pharmacokinetics (absorption, distribution, metabolism, excretion, and toxicity-ADMET) were among the in silico simulations that were used to explain the biological properties observed in vitro. For PC-Eo's chemical screening, gas chromatography-mass spectrophotometry (GC-MS) was employed. The antioxidant activity of PC-Eo was evaluated using five in vitro complementary techniques, including 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) radical scavenging activity, β-Carotene bleaching test (BCBT), reducing power (RP), and phosphomolybdenum assay (TAC). GC-MS analysis revealed that the primary components of PC-Eo are apiol (49.05 %), Myristicin (21.01 %), and 1-allyl-2,3,4,5-tetramethoxybenzene (13.14 %). The results of the in vitro antioxidant assays indicate that PC-Eo exhibits a superior antioxidant profile. The in vitro antimicrobial activity of PC-Eo was assessed against five strains, including 2 g-positive bacteria, 2 g-negative bacteria, and one fungal strain (Candida albicans). The disc-diffusion assay revealed significant antibacterial and antifungal activities against all strains, with zones of inhibition exceeding 15 mm. The microdilution test highlighted the lowest MIC and MBC values with gram-positive bacteria, ranging from 0.25 to 0.5 % v/v for MIC and 0.5-1.0 % v/v for MBC. For the fungal strain, MIC was recorded at 1.25 % and MFC at 2.5 % v/v. PC-Eo demonstrates bactericidal and fungicidal activity based on the MBC/MIC and MFC/MIC ratios. According to the ADMET study, the primary PC-Eo compounds have advantageous pharmacokinetic characteristics. These findings provide empirical support for the traditional uses of this plant and indicate its possible use as a natural remedy.

Keywords: Antimicrobial; Antioxidant; Essential oil; In silico predictions; Molecular docking; Petroselinum crispum.