ABSTRACT
Medicinal plants have been utilized for centuries in traditional medicine systems worldwide, providing a rich source of bioactive compounds with diverse biological activities. Lavandula officinalis, a member of the Lamiaceae family, has been recognized for its multifaceted pharmacological activities. In this current investigation, our primary objective was to scrutinize the in vitro inhibitory potential of L. officinalis essential oil (LOEO) against alpha-amylase and alpha-glucosidase, with the aim of understanding its antidiabetic effects. Additionally, the assay encompassed tyrosinase and lipoxygenase (LOX) to assess its anti-inflammatory attributes. Unraveling the underlying molecular mechanisms of these activities prompted an in-silico study. The purpose was to establish correlations between in-vitro observations and computational insights derived from molecular docking, which forecasts the interaction of LOEO molecules with their respective targets, alongside ADMET prediction. The Gas Chromatography-Mass Spectrometry (GC-MS) analysis allow to identify eighteen compounds, with the dominance of L-camphor (43.12 %), 1,8-cineole (34.27 %) and borneol (8.60 %) in LOEO. The antidiabetic evaluation revealed that LOEO exhibited noteworthy inhibitory activity against both α-amylase and α-glucosidase, displaying IC50 values of 3.14 ± 0.05 mg/mL and 2.07 ± 0.03 mg/mL, respectively. The subsequent in-silico study highlighted the particularly strong binding affinity of (E)-Farnesene, with a binding score of -7.4 kcal/mol for alpha-glucosidase, while Germacrene D displayed the highest affinity among the ligands (-7.9 kcal/mol) for the alpha-amylase target. Furthermore, the investigation into in vitro anti-inflammatory activity unveiled LOEO efficacy against tyrosinase (IC50 = 42.74 µg/mL) and LOX (IC50 = 11.58 ± 0.07 µg/mL). The in-silico analysis echoed these findings, indicating α-Cadinene's notable binding affinity of 6 kcal/mol with tyrosinase and α-Cedrene's binding score of -6.5 kcal/mol for LOX. Impressively, for both COX-1 and COX-2, α-Cedrene exhibited significant binding affinities of -7.6 and -7.3 kcal/mol, respectively. The convergence between the in vitro and in silico outcomes underscores the potential of LOEO and its constituent compounds as potent inhibitors targeting both diabetes and the inflammatory processes.
ABSTRACT
Over the years, the biological activities of seaweeds could have piqued research interest due to their specific functional phytochemistry, which may not be available in terrestrial plants. Seaweeds produce these compounds to overcome and control stressful biotic and abiotic conditions. Additionally, they are potentially excellent sources of highly useful leads in the development of new drugs. Our study aims to unveil, for the first time, an overview of Halopteris scoparia, a species belonging to the Phaeophyceae class and the Stypocaulacea family, by summarizing all available literature data. In this work, we attempt to shed light on its phytochemistry, nutritional values, pharmacological activities, and industrial uses and applications. To gather information related to H. scoparia, relevant keywords were used to search internet databases including Google Scholar, PubMed, ResearchGate, Web of Science, Algae Database, WoRMS database, and DORIS database. The chemical structures were drawn using Chemdraw and verified using the PubChem database. Chemically, this species contains a wide variety of secondary metabolites, such as terpenoids and phenolic compounds. Additionally, other chemical components with nutraceutical value have been identified, such as carbohydrates, proteins, lipids, pigments, minerals and mycosporine like amino acids. Then, holding several reported pharmacological properties, including antioxidant, anti-inflammatory, cytotoxic, dermoprotective, antidepressive, antibacterial, antibiofilm, antifungal, anti-parasitic activities and acute toxicity. In addition to other their applications such as bioconversion and antifouling activities. To confirm the previous pharmacological properties, more comprehensive and systematic in vivo, preclinical, and clinical studies are needed. Furthermore, research is required to uncover the mechanisms of its active compounds and their potential therapeutic effects in treating other diseases such as atherosclerosis, neurodegenerative diseases, and viral infections.
Subject(s)
Phaeophyceae , Phytochemicals , Phytochemicals/pharmacology , Phytochemicals/isolation & purification , Phytochemicals/chemistry , Phaeophyceae/chemistry , Humans , Molecular Structure , Animals , Seaweed/chemistryABSTRACT
In this study, a two pyrazole derivatives; 2-(5-methyl-1H-pyrazole-3-carbonyl)-N-phenylhydrazine-1-carboxamide (Pyz-1) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol (Pyz-2) were synthesized and characterized by 13C-NMR, 1H-NMR, FT-IR, and mass spectrometry. A complete molecular structures optimization, electronic and thermodynamic properties of Pyz-1 and Pyz-2 in gas phase and aqueous solution were predicted by using hybrid B3LYP method with the 6-311++G** basis sets. Pyz-1 and Pyz-2 were evaluated in vitro for their anti-diabetic, antioxidant and xanthine oxidase inhibition activities. For anti-diabetic activity, Pyz-1 and Pyz-2 showed a potent α-glucosidase and α-amylase inhibition with IC50 values of 75.62 ± 0.56, 95.85 ± 0.92 and 119.3 ± 0.75, 120.2 ± 0.68 µM, respectively, compared to Acarbose (IC50(α-glucosidase) = 72.58 ± 0.68 µM, IC50(α-amylase) = 115.6 ± 0.574 µM). In xanthine oxidase assay, Pyz-1 and Pyz-2 exhibited remarkable inhibitory ability with IC50 values 24.32 ± 0.78 and 10.75 ± 0.54 µM, respectively. The result of antioxidant activities showed that the title compounds have considerable antioxidant and radical scavenger abilities. In addition, molecular docking simulation was used to determine the binding modes and energies between the title compounds and α-glucosidase and α-amylase enzymes.