Isochromophilones H-K, the new bioactive azaphilone derivatives isolated from fungal strain Diaporthe perseae associated with Pongamia pinnata plant.

The phytochemical study of the Diaporthe species has revealed significant classes of mycotoxins and phomopsins. Dihydroanthracenone derivatives, chromanones and isochromophilones have also been isolated from Diaporthe sp. These findings led us to explore the Diaporthe perseae for phytochemical analysis that resulted in the isolation of four new compounds designated as isochromophilones H-K (1-4), alongside three previously identified metabolites. Using extensive spectroscopic investigations such as NMR, and Mass spectroscopy, their structures were elucidated. Furthermore, the antimicrobial and anti-diabetic potentials of all isolated compounds were assessed. Compounds 1-3 demonstrated significant antibacterial activity, while compounds 4-7 exhibited comparatively lower effectiveness than the reference antibiotics. Compounds 2-3 showed potent diabetic inhibition, displaying IC50 values of 16.3 ± 0.3 and 25.4 ± 0.3, respectively. Compounds 1, 5, and 6 displayed mild anti-diabetic effects, with IC50 values of 56.5 ± 0.8, 37.6 ± 0.4, and 48.2 ± 0.6. However, compounds 4 and 7 were found least active.

Mango peel extracts and mangiferin chromatographic Fourier-transform infrared correlation with antioxidant, antidiabetic, and advanced glycation end product inhibitory potentials using in silico modeling and in vitro assays.

Mangifera indica peels are a rich source of diverse flavonoids and xanthonoids; however, generally these are discarded. Computational studies revealed that mangiferin significantly interacts with amino acid residues of transcriptional regulators 1IK3, 3TOP, and 4f5S. The methanolic extract of Langra variety of mangoes contained the least phenol concentrations (22.6 ± 0.32 mg/gGAE [gallic acid equivalent]) compared to the chloroform (214.8 ± 0.12 mg/gGAE) and ethyl acetate fractions (195.6 ± 0.14 mg/gGAE). Similarly, the methanolic extract of Sindhri variety contained lower phenol concentrations (42.3 ± 0.13 mg/gRUE [relative utilization efficiency]) compared with the chloroform (85.6 ± 0.15 mg/gGAE) and ethyl acetate (76.1 ± 0.32 mg/gGAE) fractions. Langra extract exhibited significant α-glucosidase inhibition (IC50 0.06 mg/mL), whereas the ethyl acetate fraction was highly active (IC50 0.12 mg/mL) in Sindhri variety. Mangiferin exhibited significant inhibition (IC50 0.026 mg/mL). A moderate inhibition of 15-LOX was observed in all samples, whereas mangiferin was least active. In advanced glycation end product inhibition assay, the chloroform fraction of Langra variety exhibited significant inhibition in nonoxidative (IC50 64.4 µg/mL) and oxidative modes (IC50 54.7 µg/mL). It was concluded that both Langra and Sindhri peel extracts and fractions possess significant antidiabetic activities. The results suggest the potential use of peel waste in the management and complications of diabetes.

Evaluation of Major Constituents of Medicinally Important Plants for Anti-Inflammatory, Antidiabetic and AGEs Inhibiting Properties: In Vitro and Simulatory Evidence.

Diabetes mellitus (DM) is a global health concern that is associated with several micro- and macrovascular complications. We evaluated several important medicinal plant constituents, including polyphenols and flavonoids, for α-glucosidase inhibition, AGEs' inhibitory activities using oxidative and no-oxidative assays, the inhibition of protein cross link formation, 15-lipoxydenase inhibition and molecular docking. The molecular docking studies showed high binding energies of flavonoids for transcriptional regulars 1IK3, 3TOP and 4F5S. In the α-glucosidase inhibition assay, a significant inhibition was noted for quercitrin (IC50 7.6 µg/mL) and gallic acid (IC50 8.2 µg/mL). In the AGEs inhibition assays, quercetin showed significant results in both non-oxidative and (IC50 0.04 mg/mL) and oxidative assays (IC50 0.051 mg/mL). Furthermore, quercitrin showed inhibitory activity in the non-oxidative (IC50 0.05 mg/mL) and oxidative assays (IC50 0.34 mg/mL). A significant inhibition of protein cross link formation was observed by SDS-PAGE analysis. Quercitrin (65%) and quercetin (62%) showed significant inhibition of 15-lipoxygenase. It was thus concluded that flavonoids and other polyphenols present in plant extracts can be effective in management of diabetes and allied co-morbidities.

Formulation and Characterization of Chitosan-Decorated Multiple Nanoemulsion for Topical Delivery In Vitro and Ex Vivo.

In the present study, chitosan-decorated multiple nanoemulsion (MNE) was formulated using a two-step emulsification process. The formulated multiple nanoemuslion was evaluated physiochemically for its size and zeta potential, surface morphology, creaming and cracking, viscosity and pH. A Franz diffusion cell apparatus was used to carry out in vitro drug-release and permeation studies. The formulated nanoemulsion showed uniform droplet size and zeta potential. The pH and viscosity of the formulated emulsion were in the range of and suitable for topical delivery. The drug contents of the simple nanoemulsion (SNE), the chitosan-decorated nanoemulsion (CNE) and the MNE were 71 ± 2%, 82 ± 2% and 90 ± 2%, respectively. The formulated MNE showed controlled release of itraconazole as compared with that of the SNE and CNE. This was attributed to the chitosan decoration as well as to formulating multiple emulsions. The significant permeation and skin drug retention profile of the MNE were attributed to using the surfactants tween 80 and span 20 and the co-surfactant PEG 400. ATR-FTIR analysis confirmed that the MNE mainly affects the lipids and proteins of the skin, particularly the stratum corneum, which results in significantly higher permeation and retention of the drug. It was concluded that the proposed MNE formulation delivers drug to the target site of the skin and can be therapeutically used for various cutaneous fungal infections.

Determination of antioxidant and bimolecular protective effect of Berberis calliobotrys Aitch. ex Koehne extracts and essential oil against H2O2 induced oxidative damage to pBR 322 DNA and RBCs.

We investigated the protective effect of fractions and essential oil from Berberis calliobotrys on H2O2 induced oxidative damage on pBR322 DNA. The crude plant material was extracted using 90% methanolic and liquid-liquid fractionation was accomplished. The essential oil analysis was performed using GC/MS. The FRAP and DPPH assays were performed to determine antioxidant activity. The DNA protection assay was performed using plasmid pBR 322 DNA. The essential oil analysis indicated presence of germacrene D (9.26%), stearic acid (7.50%), methyl tetradecanoate (6.36%) α-thujene (5.71%) and α-muurolol (5.30%) methyl eugenol (5.17%). In vitro analysis showed significant antioxidant activity of all tested extracts and essential oil. The extract showed significant effects at (1000 µg/mL) on pBR322 DNA. Finally it was concluded that Berberis calliobotrys possesses signifgant protective on effects pBR322 DNA and RBC cellular membrane.

Development, characterization and optimization of methotrexate-olive oil nano-emulsion for topical application.

The chronic inflammatory conditions like psoriasis has an increased prevalence and is linked with various associated life threatening disease conditions. The main objective of this project was to developed a methotrexate-olive loaded nano emulsion. The formulation was assessed for various parameters including Thermodynamic Stability, physico-chemically characterization, drug release kinetics and entrapment efficiency and in vitro/ in vivo skin permeation analysis. Final optimized formulation had a particle size 18.27±5.78 nm with a PDI of 0.25±0.01, whereas the average entrapment efficiency of formulation was 74.68±2.1%. The release kinetics suggested 97.72% drug release at pH 5 after 20 hrs. The FTIR data confirmed that the chemical structure of drug is retained with efficient loading into the formulation. Permeation data showed that an average of 79.23±3.6µg/cm2 of methotrexate was permeated from the nano emulsion with an average flux of 2.326±0.45µg/cm2/h after 24 hrs. Finally in vivo studies on rabbit skin confirmed that the structural changes of intercellular lipid layers in the stratum corneum are not responsible for enhanced skin permeation of methotrexate loaded nano emulsion. It was concluded that olive oil based MTX-NE is suitable for topical application and can be used for management of psoriasis.

Studies on effects of umbelliferon derivatives against periodontal bacteria; antibiofilm, inhibition of quorum sensing and molecular docking analysis.

OBJECTIVE: Umbelliferon derivatives are exclusively found in plants of Ferula spp. that are commonly used in curing various health concerns related to oral cavity. Diabetic patient are especially effected with periodontitis and allied complications. METHOD: We investigated various compounds isolated from Ferula narthex exudate against clinical strains obtained from diabetic patients with periodontitis. Further antibiofilm, antiquorum sensing and molecular docking studies and ADMET analysis were performed. RESULTS: The docking target included 2Q0J, 2UV0, 3QP5 and 3QP1. HYDE affinity assessment was performed for the first 30 top ranking docked conformations within these active sites. The binding free energy ΔG, FlexX docking score and the most favorable poses for all the compounds were determined. During in vitro analysis, feselol presented high inhibition of Pseudomonas aeruginosa (MIC 0.01 mg/mL, MBC 0.02 mg/mL). Similarly, Feselol presented significant inhibition against clinical strain S. epidermidis (MIC 0.087 mg/mL, MBC 0.174 mg/mL) and S. aureus (MIC 0.087 mg/mL, MBC 0.087 mg/mL) preceded by 10'-R-acetyl-karatavacinol against S. epidermidis (MIC 0.56 mg/mL, MBC 0.56 mg/mL) and S. aureus (MIC 0.28 mg/mL, MBC 0.28 mg/mL). During antibiofilm inhibition assay, 10' R-acetyl-karatavacinol showed significant inhibition (54% at a final concentration 0.45 mg/mL), whereas slight antiquorum sensing activity was recorded. CONCLUSIONS: The umbelliferon derivatives have significant inhibition of clinical isolates and moderate antibiofilm potential.

Antibacterial and antibiofilm properties of traditional medicinal plant from Sheikh Buddin range.

During current project, antibacterial and antibiofilm properties of traditional medicinal plant Ziziphus nummularia leaf extract and various fractions was investigated. The plant leaves were dried and extracted using 90% methanol followed by sequential fractionation using liquid-liquid fractionation. The fractions of a diverse polarity including chloroform, n-hexane, methanol and ethyl acetate and aqueous extracts were obtained that was further analysed by using HPLC. The phytochemical screening indicated presence of saponins, triterpenes and flavonoids. During DPPH assay, the methanolic fraction presented highest activity (IC50 193.1µg/mL), followed by ethyl acetate (IC50 220µg/mL) and chloroform (IC50 263µg/mL) fractions respectively. During FRAP assay, FRAP value for Z. nummularia extract 20.43µM. Among fractions, ethyl acetate fraction presented highest FRAP value (370.2µM), followed by chloroform (204µM) and methanolic (249µM) fractions. The antimicrobial activity of chloroform fraction was significantly high against P. aureginosa (6mm), L. monocytogenes, S. aureus (5mm), K. pneumoniae, B. Subtillus and E. coli (4mm). The ethyl acetate part presented significant activity (MIC 4mg/mL) against S. aureus, B. Subtillus and L. monocytogenes. The total extract and fractions were further tested for MBC and the MBC for ethyl acetate fractions was 4mg/mL, whereas all other fractions exhibited MBC >10mg/mL. No activity was recorded against Aspergillus niger. During antibiofilm assay, n-hexane fraction presented highest inhibition (88%) followed by ethyl acetate (69%) chloroform (65%) fractions. It was concluded that Z. nummularia possess moderate antimicrobial and antibiofilm activities. Further a synergistic effect is suggested in formulation having Z. nummularia.

Isolation and Structure Elucidation by LC-DAD-MS and LC-DAD-SPE-NMR of Cyclopeptide Alkaloids from the Roots of Ziziphus oxyphylla and Evaluation of Their Antiplasmodial Activity.

Nine cyclopeptide alkaloids (1-9), of which five (compounds 2, 3, 5, 8, and 9) are described herein for the first time, were isolated from roots of Ziziphus oxyphylla by means of conventional separation methods as well as semipreparative HPLC with DAD and ESIMS detection and LC-DAD-SPE-NMR. Structure elucidation was done by spectroscopic means. Nummularine-R (1), a previously known constituent from this species, was isolated along with its new derivatives O-desmethylnummularine-R (2) and O-desmethylnummularine-R N-oxide (3). In addition, the known compounds hemsine-A (4) and ramosine-A (6), as well as hemsine-A N-oxide (5), were isolated. Moreover, oxyphylline-C (7), a known constituent of Z. oxyphylla stems, was obtained, and two new compounds were identified, oxyphyllines-E (8) and -F (9). Just like oxyphylline-C, oxyphyllines-E and -F belong to the relatively rare class of neutral cyclopeptide alkaloids. The antiplasmodial activity and cytotoxicity of compounds 1, 2, 4, 6, and 9 were evaluated, and the most promising activity was found for O-desmethylnummularine-R (2), which exhibited an IC50 value of 3.2 ± 2.6 µM against Plasmodium falciparum K1, whereas an IC50 value of >64.0 µM was evident for its cytotoxicity against MRC-5 cells.

Phytochemical and Pharmacological Investigations on Nymphoides indica Leaf Extracts.

Nymphoides indica (L.) Kuntze (Menyanthaceae) is traditionally used in the Indian subcontinent. However, scientific data reporting its constituents are poor. This study aimed at evaluating its phytochemical constituents and various biological activities. Phytochemical investigations of the extracts and fractions resulted in the isolation of 5 lipophilic compounds, i.e. azelaic (nonanedioic) acid (1) and 4-methyl-heptanedioic acid (3), hexadecanoic (2) and stearic acid (5) and the fatty alcohol hexadecanol (4); 3 seco-iridoids, i.e. 7-epiexaltoside (6), 6″,7″-dihydro-7-epiexaltoside (7) and menthiafolin (8); 3 flavonoids, i.e. 3,7-di-O-methylquercetin-4'-O-ß-glucoside (9), 3-O-methylquercetin-7-O-ß-glucoside (10) and 3,7-di-O-methylquercetin (11); scopoletin (12) and ferulic acid (13); and the monoterpenoids foliamenthoic acid (14) and 6,7-dihydrofoliamenthoic acid methyl ester (15). Compounds 1-5 showed moderate antimicrobial activities, whereas compound 9 presented mild antiprotozoal activities against Trypanosoma brucei (IC50 8 µM), Leishmania infantum (IC50 32 µM) and Trypanosoma cruzi (IC50 30 µM). Antiglycation activity was shown by compounds 7 (IC50 0.36 mM), 10 (IC50 0.42 mM) and 15 (IC50 0.61 mM). Finally α-glucosidase inhibition was shown by compounds 7, 9, 11 and 13-15. It could be concluded that N. indica leaf extracts possess mild to moderate antimicrobial, antiprotozoal, antioxidant and antidiabetic activities. Copyright © 2016 John Wiley & Sons, Ltd.

Antiprotozoal and Antiglycation Activities of Sesquiterpene Coumarins from Ferula narthex Exudate.

The exudate of Ferula narthex Boiss. (Apiaceae) is widely used in the Indian subcontinent as a spice and because of its health effects. Six sesquiterpene coumarins have been isolated from this exudate: feselol, ligupersin A, asacoumarin A, 8'-O-acetyl-asacoumarin A, 10'R-karatavacinol and 10'R-acetyl-karatavacinol. Based on its use in infectious and diabetic conditions, the isolated constituents were evaluated for antimicrobial and antiglycation activities. Some compounds showed activity against protozoal parasites, asacoumarin A being the most active one against Plasmodium falciparum K1 (IC50 1.3 µM). With regard to antiglycation activity, in the BSA-glucose test, ligupersin A displayed the highest activity (IC50 0.41 mM), being more active than the positive control aminiguanidine (IC50 1.75 mM). In the BSA-MGO assay, the highest activity was shown by 8'-O-acetyl-asacoumarin A (IC50 1.03 mM), being less active than aminoguanidine (IC50 0.15 mM). Hence, the antiglycation activity of the isolated constituents was due to both oxidative and non-oxidative modes of inhibition.

Kavalactones, a novel class of protein glycation and lipid peroxidation inhibitors.

Both advanced glycation endproducts and advanced lipoxidation endproducts are implicated in many age-related chronic diseases and in protein ageing. In this study, kawain, methysticin, and dihydromethysticin, all belonging to the group of kavalactones, were identified as advanced glycation endproduct inhibitors. With IC50 values of 43.5 ± 1.2 µM and 45.0 ± 1.3 µM for kawain and methysticin, respectively, the compounds inhibited the in vitro protein glycation significantly better than aminoguanidine (IC50 = 231.0 ± 11.5 µM; p = 0.01), an established reference compound. Kawain and methysticin also inhibited the formation of dicarbonyl compounds, which are intermediates in the process of advanced glycation endproduct formation. Similarly, kawain and aminoguanidine prevented the formation of thiobarbituric reactive substances in both low-density lipoprotein and linoleic acid oxidation. Moreover, kawain and aminoguanidine prevented advanced glycation endproduct formation by chelating Fe(3+) and Cu(2+) two to three times better than aminoguanidine. Furthermore, kawain increased the mean life span of Caenorhabditis elegans exposed to high glucose. With glycation inhibiting, lipid peroxidation inhibiting, metal chelating properties, and life span extending ability, kavalactones show a high potential as advanced glycation endproducts and advanced lipoxidation endproduct inhibitors.

Activity of Fluoroquinolones and Proton Pump Inhibitors against Resistant Oral Bacterial Biofilms, in silico and in vitro Analysis.

Oral bacterial infections are a great health concern worldwide especially in diabetic patients. Emergence of antimicrobial resistance with reference to biofilms in oral cavity is of great concern. We investigated antibiotics combination with proton pump inhibitors against oral clinical isolates. The strains were identified as Staphylococcus epidermidis and Staphylococcus aureus by the 16S rRNA gene sequencing. In molecular docking, ciprofloxacin, levofloxacin, and omeprazole best fit to active pockets of transcriptional regulators 4BXI and 3QP1. None of the proton pump inhibitors were active against S. epidermidis, whereas omeprazole showed significant inhibition (MIC 3.9 µg/ml). Fluoroquinolones were active against both S. epidermidis and S. aureus. In combination analysis, a marked decrease in minimum inhibitory concentration was noticed with omeprazole (MIC 0.12 µg/ml). In antiquorum sensing experiments, a significant inhibitory zone was shown for all fluoroquinolones (14-20 mm), whereas among proton pump inhibitors, only omeprazole (12 ± 0.12 mm) was active against Chromobacterium violaceum. In combination analysis, a moderate increase in antiquorum sensing activity was recorded for ciprofloxacin, ofloxacin, and proton pump inhibitors. Further, significant S. aureus biofilm eradication was recorded using of ciprofloxacin, levofloxacin, and omeprazole combination (78 ± 2.1%). The time-kill kinetic studies indicated a bactericidal effect by ciprofloxacin: levofloxacin: omeprazole combination over 24 hrs. It was concluded that fluoroquinolone combined with omeprazole could be an effective treatment option for eradicating oral bacterial biofilms.

DFT, GC-MS analysis and biological evaluation of Limbarda crithmoides L. Dumort essential oil; an important edible halophyte grown in Pakistan.

Antimicrobial resistance is a major health burden in Pakistan, and therefore new herbal medicine-based therapeutic regimens are being largely investigated. Limbarda crithmoides essential oil was extracted by using hydrodistillation method. Chemical profiling of essential was evaluated by using FTIR and GC-MS analysis. A total of 20 components were identified including, p-xylene, o-xylene, ß-linalool, acetophenole and 3-isopropylphenyl methylcarbamate. The HOMO and LUMO analysis in DFT investigations presented that 3-isopropylphenyl methylcarbamate, p-xylene and o-xylene posess a substantial capacity to transfer charge through molecules. The antimicrobial potential of essential oil showed moderate inhibition against E. coli (MIC = 6.25 mg/mL), whereras a significant inhibition Staphylococos aureus was recorded (MIC = 3.12 mg/mL). Further, significant antioxidant activities were recorded in DPPH radical scavenging (IC50 = 80.5 µg/mL), H2O2 (64 ± 1.2%) and FRAP (60.3 µg ferrous equivalents) assays. It was therefore concluded that Limbarda crithmoides essential oil has potential antioxidant and anti-antimicrobial properties and can be used for further investigations.

Exploring opportunities of Artificial Intelligence in aquaculture to meet increasing food demand.

The increasing global population drives a rising demand for food, particularly fish as a preferred protein source, straining capture fisheries. Overfishing has depleted wild stocks, emphasizing the need for advanced aquaculture technologies. Unlike agriculture, aquaculture has not seen substantial technological advancements. Artificial Intelligence (AI) tools like Internet of Things (IoT), machine learning, cameras, and algorithms offer solutions to reduce human intervention, enhance productivity, and monitor fish health, feed optimization, and water resource management. However, challenges such as data collection, standardization, model accuracy, interpretability, and integration with existing aquaculture systems persist. This review explores the adoption of AI techniques and tools to advance the aquaculture industry and bridge the gap between food supply and demand.

Multiple integrated computational approach to analyse wound healing potential of Symplocos racemosa bark as Matrix metalloproteinase inhibitors.

The healing of wounds is the flagging concern in chronic wound cases especially when accompanied by pathogenic, diabetic comorbidities. Matrix metalloproteinases are associated with widespread pathological ailments, and the selective inhibitors for metalloproteinases can be of great interest in wound healing strategies. In the present research study, six constituents of Symplocos racemosa Roxb were evaluated for the docking aptitudes on human matrix metalloproteinase MMP 2 (PDB ID: 1QIB) and MMP 9 (PDB ID: 4H1Q) utilising Autodock Vina followed by the visualisation using Discovery studio (DS). The Pymol was used to generate the poses and the best binding pose was chosen for the docking aptitudes. 2D interactions and the 3D poses of the docked complex were accomplished using DS and LigPlot + software respectively. Working on SWISS ADME and OSIRIS software accomplished the physicochemical characteristics, absorption, distribution, metabolism, excretion, molecular properties, bioactivity score, and toxicity predictions. The molecule's physiochemical investigations discovered that all of the ligands comply with Lipinski's rule of five except compound 6, which deviated with two violations. Docking studies against 4H1Q revealed that compounds 1, 3, 5 and 6 exhibited maximum interactions with the target protein, with the free binding energies of -8.3 kJ Mol-1, -9.3 kJ Mol-1, -7.2 kJ Mol-1 and -11.0 kJ Mol-1 respectively. In case of the 1QIB target, compounds 1, 3 and 6 displayed remarkable binding energies of -8.7 kJ mol-1, -9.0 kJ mol-1 and -8.8 kJ mol-1. Bioactivity prediction study revealed that all of the selected Phytoconstituents displayed incredible Bioactivity scores. None of the selected chemical compounds was found to be irritant to the skin as discovered by toxicity studies. The contacts of the ligand-protein complex during the simulation studies revealed that the H-bond interactions of the ligands with LEU188, ALA189, GLN402, ARG420, MET422, PRO421, and ARG424 of 4H1Q were stable for more than 30% of the simulation time. It was thus concluded that the tested compounds predominantly compounds 1, 5 and 6 might rank among the vital supplementary lead drugs in chronic wounds and healing complexities. It is also worth noting the potential aptitude of the compound 3, however, its toxicity concern must be considered.

Understanding and addressing microplastic pollution: Impacts, mitigation, and future perspectives.

Improper disposal of household and industrial waste into water bodies has transformed them into de facto dumping grounds. Plastic debris, weathered on beaches degrades into micro-particles and releases chemical additives that enter the water. Microplastic contamination is documented globally in both marine and freshwater environments, posing a significant threat to aquatic ecosystems. The small size of these particles makes them susceptible to ingestion by low trophic fauna, a trend expected to escalate. Ingestion leads to adverse effects like intestinal blockages, alterations in lipid metabolism, histopathological changes in the intestine, contributing to the extinction of vulnerable species and disrupting ecosystem balance. Notably, microplastics (MPs) can act as carriers for pathogens, potentially causing impaired reproductive activity, decreased immunity, and cancer in various organisms. Studies have identified seven principal sources of MPs, including synthetic textiles (35%) and tire abrasion (28%), highlighting the significant human contribution to this pollution. This review covers various aspects of microplastic pollution, including sources, extraction methods, and its profound impact on ecosystems. Additionally, it explores preventive measures, aiming to guide researchers in selecting techniques and inspiring further investigation into the far-reaching impacts of microplastic pollution, fostering effective solutions for this environmental challenge.

Potential role of Citrus bergamia flower essential oil against oral pathogens.

BACKGROUND: Oral bacterial infections are difficult to treat due to emergence of resistance against antibiotic therapy. Essential oils are considered emerging alternate therapy against bacterial infections and biofilms. We investigated Citrus bergemia flower essential oil against oral pathogens. METHODS: The essential oil was analsyed using Gas Chromatography(GC-MS), in silico investigations, antioxidant, antimicrobial, antibiofilm and antiquorum sensing assays. RESULTS: Gas Chromatography analysis confirmed presence of 17 compounds including 1,6-Octadien-3-ol,3,7-dimethyl, 48.17%), l-limonene (22.03%) and p-menth-1-ol, 8-ol (7.31%) as major components. In silico analysis showed compliance of all tested major components with Lipinski's rule, Bioavailability and antimicrobial activity using PASS (prediction of activity spectrum of substances). Molecular docking with transcriptional regulators 3QP5, 5OE3, 4B2O and 3Q3D revealed strong interaction of all tested compounds except 1,6-Octadien-3-ol,3,7-dimethyl. All tested compounds presented significant inhibition of DPPH (2,2-diphenyl-1-picrylhydrazyl) (IC50 0.65 mg/mL), H2O2 (hydrogen peroxide) (63.5%) and high FRAP (ferrous reducing antioxidant power) value (239.01 µg). In antimicrobial screening a significant activity (MIC 0.125 mg/mL) against Bacillus paramycoides and Bacillus chungangensis was observed. Likewise a strong antibiofilm (52.1 - 69.5%) and anti-QS (quorum sensing) (4-16 mm) activity was recorded in a dose dependent manner. CONCLUSION: It was therefore concluded that C. bergemia essential oil posess strong antioxidant, antimicrobial and antibiofilm activities against tested oral pathogens.

Exploring essential oil-based bio-composites: molecular docking and in vitro analysis for oral bacterial biofilm inhibition.

Oral bacterial biofilms are the main reason for the progression of resistance to antimicrobial agents that may lead to severe conditions, including periodontitis and gingivitis. Essential oil-based nanocomposites can be a promising treatment option. We investigated cardamom, cinnamon, and clove essential oils for their potential in the treatment of oral bacterial infections using in vitro and computational tools. A detailed analysis of the drug-likeness and physicochemical properties of all constituents was performed. Molecular docking studies revealed that the binding free energy of a Carbopol 940 and eugenol complex was -2.0 kcal/mol, of a Carbopol 940-anisaldehyde complex was -1.9 kcal/mol, and a Carbapol 940-eugenol-anisaldehyde complex was -3.4 kcal/mol. Molecular docking was performed against transcriptional regulator genes 2XCT, 1JIJ, 2Q0P, 4M81, and 3QPI. Eugenol cinnamaldehyde and cineol presented strong interaction with targets. The essential oils were analyzed against Staphylococcus aureus and Staphylococcus epidermidis isolated from the oral cavity of diabetic patients. The cinnamon and clove essential oil combination presented significant minimum inhibitory concentrations (MICs) (0.0625/0.0312 mg/mL) against S. epidermidis and S. aureus (0.0156/0.0078 mg/mL). In the anti-quorum sensing activity, the cinnamon and clove oil combination presented moderate inhibition (8 mm) against Chromobacterium voilaceum with substantial violacein inhibition (58% ± 1.2%). Likewise, a significant biofilm inhibition was recorded in the case of S. aureus (82.1% ± 0.21%) and S. epidermidis (84.2% ± 1.3%) in combination. It was concluded that a clove and cinnamon essential oil-based formulation could be employed to prepare a stable nanocomposite, and Carbapol 940 could be used as a compatible biopolymer.

Bioactive plant waste components targeting oral bacterial pathogens as a promising strategy for biofilm eradication.

The significance of this study lies in its exploration of bioactive plant extracts as a promising avenue for combating oral bacterial pathogens, offering a novel strategy for biofilm eradication that could potentially revolutionize oral health treatments. Oral bacterial infections are common in diabetic patients; however, due to the development of resistance, treatment options are limited. Considering the excellent antimicrobial properties of phenolic compounds, we investigated them against isolated oral pathogens using in silico and in vitro models. We performed antibiogram studies and minimum inhibitory concentration (MIC), antibiofilm, and antiquorum sensing activities covering phenolic compounds. Bacterial strains were isolated from female diabetic patients and identified by using 16S rRNA sequencing as Pseudomonas aeruginosa, Bacillus chungangensis, Bacillus paramycoides, and Paenibacillus dendritiformis. Antibiogram studies confirmed that all strains were resistant to most tested antibiotics except imipenem and ciprofloxacin. Molecular docking analysis revealed the significant interaction of rutin, quercetin, gallic acid, and catechin with transcription regulator genes 1RO5, 4B2O, and 5OE3. All tested molecules followed drug-likeness rules except rutin. The MIC values of the tested compounds varied from 0.0625 to 0.5 mg/mL against clinical isolates. Significant antibiofilm activity was recorded in the case of catechin (73.5% ± 1.6% inhibition against B. paramycoides), cinnamic acid (80.9% ± 1.1% inhibition against P. aeruginosa), and vanillic acid and quercetin (65.5% ± 1.7% and 87.4% ± 1.4% inhibition, respectively, against B. chungangensis) at 0.25-0.125 mg/mL. None of the phenolic compounds presented antiquorum sensing activity. It was, therefore, concluded that polyphenolic compounds may have the potential to be used against oral bacterial biofilms, and further detailed mechanistic investigations should be performed.