Journal Article

Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

Gseyra, Nadia, Asehraou, Abdeslam, Université Mohammed Premier [Oujda] = Université Mohammed Ier = University of Mohammed First, Chaabane, Khalid, Tikent, Aziz, Bellaouchi, Reda, Laboratoire de Biologie des Ligneux et des Grandes Cultures (LBLGC) ; Université d'Orléans (UO)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Addi, Mohamed, Roubi, Mohammed, Dalli, Mohammed, Ou-Yahia, Douaae, El Guerrouj, Bouchra, Taibi, Mohamed, Hano, Christophe, Elbouzidi, Amine

2023

Overview

Ptychotis verticillata Duby, referred to as Nûnkha in the local language, is a medicinal plant that is native to Morocco. This particular plant is a member of the Apiaceae family and has a longstanding history in traditional medicine and has been utilized for therapeutic purposes by practitioners for generations. The goal of this research is to uncover the phytochemical makeup of the essential oil extracted from P. verticillata, which is indigenous to the Touissite region in Eastern Morocco. The extraction of the essential oil of P. verticillata (PVEO) was accomplished through the use of hydro-distillation via a Clevenger apparatus. The chemical profile of the essential oil was then determined through analysis utilizing gas chromatography–mass spectrometry (GC/MS). The study findings indicated that the essential oil of P. verticillata is composed primarily of Carvacrol (37.05%), D-Limonene (22.97%), γ-Terpinene (15.97%), m-Cymene (12.14%) and Thymol (8.49%). The in vitro antioxidant potential of PVEO was evaluated using two methods: the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical trapping assay and the ferric reducing antioxidant power (FRAP) method. The data demonstrated considerable radical scavenging and relative antioxidative power. Escherichia coli, Staphylococcus aureus, Listeria innocua, and Pseudomonas aeruginosa were the most susceptible bacterial strains tested, while Geotrichum candidum, Candida albicans, and Rhodotorula glutinis were the most resilient fungi strains. PVEO had broad-spectrum antifungal and antibacterial properties. To elucidate the antioxidative and antibacterial characteristics of the identified molecules, we applied the methodology of molecular docking, a computational approach that forecasts the binding of a small molecule to a protein. Additionally, we utilized the Prediction of Activity Spectra for Substances (PASS) algorithm; Absorption, Distribution, Metabolism, and Excretion (ADME); and Pro-Tox II (to predict the toxicity in silico) tests to demonstrate PVEO’s identified compounds’ drug-likeness, pharmacokinetic properties, the anticipated safety features after ingestion, and the potential pharmacological activity. Finally, our findings scientifically confirm the ethnomedicinal usage and usefulness of this plant, which may be a promising source for future pharmaceutical development.

• Publisher: MDPI,CCSD,MDPI AG
• Subject: 1EA1: Cytochrome P450 14 Alpha-Sterol Demethylase / 1IYL: N-Myristoyl Transferase / 1N8Q: Lipoxygenase / 2VF5: Glucosamine-6-Phosphate Synthase / 3GNS: Enoyl-Acyl Carrier Protein Reductase / 3VSL: Penicillin Binding Protein 3 / 4JK4: Bovine Serum Albumin / [SDV.SP.PHARMA]Life Sciences [q-bio]/Pharmaceutical sciences/Pharmacology / Algorithms / antibacterial activity / Antifungal activity / Antimicrobial agents / antioxidant activity / Antioxidants / Carvacrol / computational study / Cymene / Cytochrome / Distillation / Distillation equipment / E coli / Enzymes / essential oil / Essential oils / Fungicides / Gas chromatography / Herbal medicine / Infectious diseases / Ingestion / Life Sciences / Limonene / Mass spectrometry / Mass spectroscopy / Medicinal plants / Metabolism / Microorganisms / Molecular docking / molecular docking DNA Gyrase Topoisomerase II / Mortality / NADPH Oxidase / Oils & fats / PASS prediction / Permeability / Pharmaceutical sciences / Pharmacokinetics / Pharmacology / Ptychotis / Ptychotis verticillata Duby / Ptychotis verticillata Duby antioxidant activity antibacterial activity antifungal activity essential oil computational study PASS prediction toxicity in silico molecular docking DNA Gyrase Topoisomerase II 3GNS: Enoyl-Acyl Carrier Protein Reductase 2VF5: Glucosamine-6-Phosphate Synthase 3VSL: Penicillin Binding Protein 3 1EA1: Cytochrome P450 14 Alpha-Sterol Demethylase 1IYL: N-Myristoyl Transferase 1N8Q: Lipoxygenase NADPH Oxidase 4JK4: Bovine Serum Albumin / Ptychotis verticillata Duby; antioxidant activity; antibacterial activity; antifungal activity; essential oil; computational study; PASS prediction; toxicity in silico; molecular docking / RM1-950 / Scavenging / Strains (organisms) / Terpinene / Therapeutic applications / Therapeutics. Pharmacology / Thymol / Toxicity / toxicity in silico
• ISBN: 0009764621000