Comparative study of the chemical composition, antioxidant, and antimicrobial activity of the essential oils extracted from Lavandula abrialis and Lavandula stoechas: in vitro and in silico analysis.

This work aims to add value to the Lavandula genus by identifying the chemical composition, antioxidant, and antimicrobial activities of two species lavender from Oulmès in Morocco; Lavandula abrialis and Lavandula stoechas. The uniqueness lies in the integrated approach that combines in vitro and in silico analyses to assess the biological properties of the essential oils (EO). The objective of this study is to enhance the significance of the Lavandula genus by analyzing the chemical composition, antioxidant properties, and antimicrobial effects of two lavender species found in Oulmès, Morocco: Lavandula abrialis and Lavandula stoechas. The distinctiveness is in the comprehensive methodology that merges in vitro and in silico investigations to evaluate the biological characteristics of the essential oils (EO). The extraction of essential oils (EO) by hydrodistillation from the aerial parts of Lavandula abrialis gave a high yield of essential oils (2.9%) compared to Lavandula stoechas (2.3%). A GC-MS analysis of the chemical composition revealed 56 chemical compounds, with some variation in the predominant components, representing between 99.98% and 100% of the EOs of the studied lavenders. Their antioxidant activity was assessed using the DPPH test. This method revealed that L. stoechas EO has a higher percentage of free radical inhibition than L. abrialis. The IC50 values demonstrate that the antioxidant activity of ascorbic acid is higher (1.62 g/mL) than the EOs of tested plants. Noteworthy, the EO of L. stoechas is more potent (12.94 g/mL) than that of Lavandula tibialis (34.71 g/mL). Regrading, the antibacterial tests, the EO of L. abrialis was particularly active against Staphylococcus aureus BLACT, which is inhibited at a concentration of 6.25 g/mL, while L. stoechas EO has a strong effect on Escherichia coli, with a MIC of 1.56 g/mL. Concerning the antifungal activity of the EOs, yeasts showed sensitivity toward EOs extracted from both L. tibialis and L. stoechas. Moreover, an in silico study was conducted targeting sarA protein of S. aureus (PDB ID: 2fnp) and NADPH oxidase from Lavandula sanfranciscensis (PDB: 2CDU) and results showed that Ishwarone and Selina-3,7 (11)-diene exhibited highest binding energy with -9.8 and -10.8 kcal/mol respectively. Therefore, these two compounds could be used as an antibacterial and antioxidant agents however more experimental and molecular study should be required.

A Study of the Synergistic Effects of Essential Oils from Origanum compactum and Origanum elongatum with Commercial Antibiotics against Highly Prioritized Multidrug-Resistant Bacteria for the World Health Organization.

The irrational use of antibiotics has favored the emergence of resistant bacteria, posing a serious threat to global health. To counteract antibiotic resistance, this research seeks to identify novel antimicrobials derived from essential oils that operate through several mechanisms. It aims to evaluate the quality and composition of essential oils from Origanum compactum and Origanum elongatum; test their antimicrobial activity against various strains; explore their synergies with commercial antibiotics; predict the efficacy, toxicity, and stability of compounds; and understand their molecular interactions through docking and dynamic simulations. The essential oils were extracted via hydrodistillation from the flowering tops of oregano in the Middle Atlas Mountains in Morocco. Gas chromatography combined with mass spectrometry (GC-MS) was used to examine their composition. Nine common antibiotics were chosen and tested alone or in combination with essential oils to discover synergistic effects against clinically important and resistant bacterial strains. A comprehensive in silico study was conducted, involving molecular docking and molecular dynamics simulations (MD). O. elongatum oil includes borneol (8.58%), p-cymene (42.56%), thymol (28.43%), and carvacrol (30.89%), whereas O. compactum oil is mostly composed of γ-terpinene (22.89%), p-cymene (15.84%), thymol (10.21%), and (E)-caryophyllene (3.63%). With O. compactum proving to be the most potent, these essential oils showed antibacterial action against both Gram-positive and Gram-negative bacteria. Certain antibiotics, including ciprofloxacin, ceftriaxone, amoxicillin, and ampicillin, have been shown to elicit synergistic effects. To fight resistant bacteria, the essential oils of O. compactum and O. elongatum, particularly those high in thymol and (E)-caryophyllene, seem promising when combined with antibiotics. These synergistic effects could result from their ability to target the same bacterial proteins or facilitate access to target sites, as suggested by molecular docking simulations. Molecular dynamics simulations validated the stability of the examined protein-ligand complexes, emphasizing the propensity of substances like thymol and (E)-caryophyllene for particular target proteins, opening the door to potentially effective new therapeutic approaches against pathogens resistant to multiple drugs.

Analysis of the Chemical Composition and Evaluation of the Antioxidant, Antimicrobial, Anticoagulant, and Antidiabetic Properties of Pistacia lentiscus from Boulemane as a Natural Nutraceutical Preservative.

Pistacia lentiscus L. has traditionally been employed as a diuretic and stimulant in the treatment of hypertension. Our interest centered on analyzing the chemical profile of the plant's leaves and its in vitro, in vivo, and in silico antioxidant, antimicrobial, anticoagulant, and antidiabetic effects in order to valorize this species and prepare new high-value products that can be used in the agro-food and pharmaceutical industries. When this species' essential oil was hydrodistilled and subjected to GC-MS analysis, the results showed that the principal components were germacrene D (17.54%), spathulenol (17.38%), bicyclogermacrene (12.52%), and terpinen-4-ol (9.95%). The extraction of phenolic compounds was carried out by decoction and Soxhlet. The determination of total polyphenols, flavonoids, and tannins of aqueous and organic extracts by spectrophotometric methods demonstrated the richness of this species in phenolic compounds. Chromatographic analysis by HPLC/UV-ESI-MS of the aqueous extract of P. lentiscus revealed the presence of 3,5-di-O-galloyl quinic acid, gallic acid, and 3,4,5-tri-O-galloyl quinic acid specific to this species. The study of antioxidant activity by three methods (DPPH, FRAP, and Total Antioxidant Capacity) revealed that P. lentiscus is a very promising source of natural antioxidants. The antimicrobial activity of the essential oil and aqueous extract (E0) was studied by microdilution on the microplate. The results revealed the effectiveness of the aqueous extract compared to the essential oil against Gram-negative bacteria (K. pneumoniae, A. baumannii, E. aerogenes, E. cloacae, P. fluorescence, Salmonella sp., Shigella sp., and Y. enterolitica) and candidoses (C. krusei and C. albicans). The measurements of prothrombin time (PT) and activated partial thromboplastin time (aPTT) of the aqueous extract (E0) can significantly prolong these tests from concentrations of 2.875 and 5.750 mg/mL, respectively. The antihyperglycemic effect of the aqueous extract (E0) showed a strong in vitro inhibitory activity of α-amylase and α-glucosidase compared to acarbose. Thus, it significantly inhibited postprandial hyperglycemia in Wistar albino rats. The in-silico study of the major compounds of the essential oil and extract (E0) carried out using PASS, SwissADME, pkCSM, and molecular docking tools confirmed our in vitro and in vivo results. The studied compounds showed a strong ability to be absorbed by the gastrointestinal tract and to passively diffuse through the blood-brain barrier, a similarity to drugs, and water solubility. Molecular docking experiments deduced the probable mode of action of the identified compounds on their respective target proteins, such as NADPH oxidase, thrombin, α-amylase, and α-glucosidase. Furthermore, given the demonstrated antioxidant, antimicrobial, anticoagulant, and antidiabetic effects, we can affirm the richness of P. lentiscus in bioactive molecules and its use in traditional medicine as a source of preservative agent.

Insight into biological activities of chemically characterized extract from Marrubium vulgare L. in vitro, in vivo and in silico approaches.

Aqueous extracts of Marrubium vulgare L. (M. vulgare) are widely used in traditional medicine for their therapeutic effects. Hence, this study aims to evaluate in vitro, in vivo, and in silico the biological activities of M. vulgare aqueous extract to further support their traditional use. Qualitative phytochemical tests of M. vulgare extracts showed the presence of primary and secondary metabolites, while quantitative analyses recorded revealed the contents of total phenols, flavonoids, and tannins, with values of 488.432 ± 7.825 mg/EAG gallic acid extract/g, 25.5326 ± 1.317 mg/EQ Quercetin extract/g and 23.966 ± 0.187 mg/EC catechin extract/g, respectively. Characterization of the phytochemical constituents of the extract revealed the presence of catechin and maleic acid as the most abundant while the evaluation of the antioxidant power revealed that the extract possesses significant antioxidant capacity, antimitotic potential, and antimicrobial properties against Streptococcus agalactiae and Staphylococcus epidermidis among many others. The antidiabetic activity of the extract showed a potent antihyperglycemic effect and a significant modulation of the pancreatic α-amylase activity as revealed by both in vitro and in vivo analysis, while an in silico evaluation showed that chemicals in the studied extract exhibited the aforementioned activities by targeting 1XO2 antimitotic protein, W93 antidiabetic protein and 1AJ6 antimicrobial protein, which revealed them as worthy of exploration in drug discovery odyssey. Conclusively, the result of this study demonstrates the numerous biological activities of M. vulgare and gives credence to their folkloric and traditional usage.

Phytochemical Profile, Antioxidant, Antimicrobial, and Antidiabetic Activities of Ajuga iva (L.).

In Morocco, many applications in ethnomedicine on Ajuga iva (L.) have been recognized as able to treat various pathologies such as diabetes, stress, and microbial infections. The objective of this work is to carry out phytochemical, biological, and pharmacological investigations on the extracts of Ajuga iva leaves in order to confirm its therapeutic effects. The phytochemical screening carried out on the different extracts of Ajuga iva showed its richness in primary (lipids and proteins) and secondary metabolites (flavonoids, tannins, reducing compounds, oses, and holoside. The best contents of polyphenols, flavonoids, and tannins evaluated by spectrophotometric methods were found in the hydroethanolic extract (69.850 ± 2.783 mg EAG/g DE, 17.127 ± 0.474 mg EQ/g DE, 5.566 ± 0.000 mg EQC/g DE), respectively. Analysis of the chemical composition of the aqueous extract by LC/UV/MS revealed 32 polyphenolic compounds including ferulic acid (19.06%), quercetin (10.19%), coumaric acid (9.63%), and apigenin-7-(2-O-apiosylglucoside) (6.8%). The antioxidant activity of Ajuga iva extracts was evaluated by three methods (DPPH*, FRAP, CAT). The hydroethanolic extract recorded the strongest reducing power: DPPH* (IC50 = 59.92 ± 0.7 µg/mL), FRAP (EC50 = 196.85 ± 1.54 (µg/mL), and CAT (199.21 ± 0.37 mg EAG/gE). A strong correlation between phenolic compounds and antioxidant activities was confirmed by the determination of Pearson's coefficient. The antimicrobial activity of Ajuga iva studied by the microtiter method revealed potent antifungal and antibacterial qualities against Candida parapsilosis and Staphylococcus aureus BLACT. An in vivo oral glucose tolerance test (OGTT) using normal rats revealed that the antihyperglycemic action of the aqueous extract significantly reduced postprandial hyperglycaemia at (30 min, p < 0.01) and area under the curve (AUC glucose), p < 0.01. Similarly, the aqueous extract, tested on pancreatic α-amylase enzyme activity in vitro and in vivo significantly inhibited pancreatic α-amylase activity with IC50 = 1.52 ± 0.03 mg/mL. In conclusion, the extract from Ajuga iva could be a good source of bioactive molecules, which exhibit potent antioxidant and antimicrobial activity, as well as strong antidiabetic activity, for applications in the pharmaceutical industry.

Identification of Compounds of Crocus sativus by GC-MS and HPLC/UV-ESI-MS and Evaluation of Their Antioxidant, Antimicrobial, Anticoagulant, and Antidiabetic Properties.

In order to valorize the species Crocus sativus from Morocco and to prepare new products with high added value that can be used in the food and pharmaceutical industry, our interest was focused on the phytochemical characterization and the biological and pharmacological properties of the stigmas of this plant. For this purpose, the essential oil of this species, extracted by hydrodistillation and then analyzed by GC-MS, revealed a predominance of phorone (12.90%); (R)-(-)-2,2-dimethyl-1,3-dioxolane-4-methanol (11.65%); isopropyl palmitate (9.68%); dihydro-ß-ionone (8.62%); safranal (6.39%); trans-ß-ionone (4.81%); 4-keto-isophorone (4.72%); and 1-eicosanol (4.55%) as the major compounds. The extraction of phenolic compounds was performed by decoction and Soxhlet extraction. The results of the determination of flavonoids, total polyphenols, condensed tannins, and hydrolyzable tannins determined by spectrophotometric methods on aqueous and organic extracts have proved the richness of Crocus sativus in phenolic compounds. Chromatographic analysis by HPLC/UV-ESI-MS of Crocus sativus extracts revealed the presence of crocin, picrocrocin, crocetin, and safranal molecules specific to this species. The study of antioxidant activity by three methods (DPPH, FRAP, and total antioxidant capacity) has proved that C. sativus is a potential source of natural antioxidants. Antimicrobial activity of the aqueous extract (E0) was investigated by microdilution on a microplate. The results have revealed the efficacy of the aqueous extract against Acinetobacter baumannii and Shigella sp. with MIC ≤ 600 µg/mL and against Aspergillus niger, Candida kyfer, and Candida parapsilosis with MIC = 2500 µg/mL. Measurements of pro-thrombin time (PT) and activated partial thromboplastin time (aPTT) in citrated plasma obtained from routine healthy blood donors were used to determine the anticoagulant activity of aqueous extract (E0). The anticoagulant activity of the extract (E0) studied showed that this extract can significantly prolong the partial thromboplastin time (p < 0.001) with a 359 µg/mL concentration. The antihyperglycemic effect of aqueous extract was studied in albino Wistar rats. The aqueous extract (E0) showed strong in vitro inhibitory activity of α-amylase and α-glucosidase compared with acarbose. Thus, it very significantly inhibited postprandial hyperglycemia in albino Wistar rats. According to the demonstrated results, we can affirm the richness of Crocus sativus stigmas in bioactive molecules and its use in traditional medicine.

Phenolic Content, Antioxidant, Antibacterial, Antihyperglycemic, and α-Amylase Inhibitory Activities of Aqueous Extract of Salvia lavandulifolia Vahl.

Salvia lavandulifolia Vahl essential oil is becoming more popular as a cognitive enhancer and treatment for memory loss. It is high in natural antioxidants and has spasmolytic, antiseptic, analgesic, sedative, and anti-inflammatory properties. Its aqueous extract has hypoglycemic activity and is used to treat diabetic hyperglycemia, but few studies have focused on it. The objective of this work is to evaluate the various biological and pharmacological powers of Salvia lavandulifolia Vahl leaf aqueous extract. Quality control of the plant material was first carried out. Followed by a phytochemical study on the aqueous extract of S. lavandulifolia leaves, namely phytochemical screening and determination of total polyphenols, flavonoids, and condensed tannins contents. Then, the biological activities were undertaken, in particular the antioxidant activity (total antioxidant activity and trapping of the DPPH° radical) and the antimicrobial activity. The chemical composition of this extract was also determined by HPLC-MS-ESI. Finally, the inhibitory effect of the α-amylase enzyme as well as the antihyperglycaemic effect was evaluated in vivo in normal rats overloaded with starch or D-glucose. The aqueous extract obtained by use of the decoction of leaves of S. lavandulifolia contains 246.51 ± 1.69 mg EQ of gallic acid/g DE, 23.80 ± 0.12 mg EQ quercetin/g DE, and 2.46 ± 0.08 mg EQ catechin /g DE. Its total antioxidant capacity is around 527.03 ± 5.95 mg EQ of ascorbic acid/g DE. At a concentration of 5.81 ± 0.23 µg/mL, our extract was able to inhibit 50% of DPPH° radicals. Moreover, it showed bactericidal effect against Proteus mirabilis, fungicidal against Aspergillus niger, Candida albicans, Candida tropicalis, and Saccharomyces cerevisiae, and fungistatic against Candida krusei. A marked antihyperglycemic activity (AUC = 54.84 ± 4.88 g/L/h), as well as a significant inhibitory effect of α-amylase in vitro (IC50 = 0.99 ± 0.00 mg/mL) and in vivo (AUC = 51.94 ± 1.29 g/L/h), is recorded in our extract. Furthermore, its chemical composition reveals the presence of 37.03% rosmarinic acid, 7.84% quercetin rhamnose, 5.57% diosmetin-rutinoside, 5.51% catechin dimer, and 4.57% gallocatechin as major compounds. The antihyperglycemic and α-amylase inhibitory activities, associated with the antioxidant properties of S. lavandulifolia, justify its use in the treatment of diabetes in traditional medicine and highlight its potential introduction into antidiabetic drugs.

Lavandula pedunculata (Mill.) Cav. Aqueous Extract Antibacterial Activity Improved by the Addition of Salvia rosmarinus Spenn., Salvia lavandulifolia Vahl and Origanum compactum Benth.

Lavender aqueous extracts are widely used in the Moroccan traditional medicine for their antibacterial properties. However, previous research have generally focused on investigating the antibacterial activity of lavender essential oils. The aim of this study is to evaluate the antibacterial activity of the Moroccan Lavandula pedunculata (Mill.) Cav. aqueous extract, alone, as well as in combination with extracts of other plant species known for their antibacterial activity: Salvia rosmarinus Spenn., Salvia lavandulifolia Vahl. and Origanum compactum Benth. We have tested the antibacterial activity of L. pedunculata, S. rosmarinus, S. lavandulifolia and O. compactum aqueous extracts individually and in combination against 34 strains using the agar dilution method. The combination effect was evaluated using the fractional inhibitory concentration (FIC). Polyphenol and tannin contents were determined using Folin-Ciocalteu reagent, and then some phenolic compounds were identified using UHPLC-MS. All the extracts displayed a large spectrum of antibacterial activity, especially against staphylococci, streptococci, Mycobacterium smegmatis and Proteus mirabilis. The minimum inhibitory concentration (MIC) values reached 0.15 ± 0.00 mg/mL for Staphylococcus warneri tested with S. lavandulifolia and 0.20 ± 0.07 mg/mL for Staphylococcus epidermidis tested with L. pedunculata or S. rosmarinus. Association of the L. pedunculata extract with S. rosmarinus, S. lavandulifolia and O. compactum showed synergistic effects (FIC ≤ 1). Moreover, the association of L. pedunculata with S. lavandulifolia was active against most of the Gram-negative strains resistant to the individual extracts. Determination of polyphenol and tannin contents showed the richness of the studied plants in these compounds. Additionally, chromatographic analysis demonstrated the high presence of rosmarinic acid in all the studied plant extracts. To our knowledge, this is the first study that shows the enhancing effect of the antibacterial activity of L. pedunculata aqueous extract combined with S. rosmarinus, S. lavandulifolia and O. compactum. These results confirm the effectiveness of the plant mixtures commonly used by traditional healers in Morocco and suggest that L. pedunculata might be used as an antibacterial agent either alone or, more efficiently, in combination with S. rosmarinus, S. lavandulifolia and O. compactum.