Computational docking investigation of phytocompounds from bergamot essential oil against Serratia marcescens protease and FabI: Alternative pharmacological strategy.

The rapid development of multi-drug resistant (MDR) pathogens adds urgency to search for novel and safe drugs having promising action on new and re-emerging infectious pathogens. Serratia marcescens is an MDR pathogen that causes several-healthcare associated infections. Curbing bacterial virulence, rather than inhibiting its growth, is a promising strategy to diminish the pathogenesis of infectious bacteria, reduce the development of antimicrobial resistance, and boost the host immune power to eradicate infections. Bergamot essential oil (BEO) is a remarkable source of promising therapeutics against pathogens. Therefore, the present investigation aimed to analyze the major phytocompounds from BEO against S. marcescens virulent proteins using in silico studies. The analysis of BEO phytocompounds was achieved by Gas chromatography-mass spectrometry (GC-MS) method. The molecular docking was carried out using the SP and XP docking protocol of the Glide program. The drug-likeness and pharmacokinetics properties (ADMET properties) were analyzed with SwissADME and pkCSM server. The results revealed that the major compounds present in BEO are Linalool (8.17%), D-Limonene (21.26%), and Linalyl acetate (26.91%). Molecular docking analysis revealed that these compounds docked strongly within the binding cavities of Serratia protease and FabI model which in turn curb the pathogenesis of this bacteria. Linalool interacted with the Serratia protease and FabI with a binding energy of - 3.130 kcal/mol and - 3.939 kcal/mol, respectively. Based on the pharmacokinetics findings all lead BEO phytocompounds appear to be promising drug candidates. Overall, these results represent a significant step in the development of plant-based compounds as a promising inhibitor of the virulent proteins of the MDR S. marcescens.

Antioxidant, anti-quorum sensing, biofilm inhibitory activities and chemical composition of Patchouli essential oil: in vitro and in silico approach.

The interest in naturally occurring essential oils from medicinal plants has increased extremely over the last decade markedly because they possess antimicrobial and antioxidant protective properties against different chronic diseases. Extensive survival of drug-resistant infectious bacteria depends on quorum sensing (QS) signaling network which raises the need for alternative antibacterial compounds. The aim of this study was to examine the phytochemical compounds of patchouli essential oil (PEO) and to assess its antioxidant activity. Antioxidant studies estimated by 2, 2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging method showed that the PEO has effective antioxidant activity (IC50 19.53 µg/mL). QS inhibitory activity of PEO was examined by employing the biosensor strain, Chromobacterium violaceum CV12472. At sub-lethal concentrations, PEO potentially reduced the QS regulated violacein synthesis in CV12472 without inhibiting its cell proliferation. Moreover, it also effectively reduced the production of some QS regulated virulence factors and biofilm development in P. aeruginosa PAO1 without hindering its growth. Phytochemical analysis of PEO was done by GC/MS technique. Molecular docking of PEO major compounds with QS (LasR and FabI) and biofilm regulator proteins (MvfR and Sialidase) of PAO1 was evaluated. These phytocompounds showed potential hydrogen binding interactions with these proteins. The overall results, in vitro and in silico, suggest that PEO could be applied as biocontrol agent against antibiotic resistance pathogens. Communicated by Ramaswamy H. Sarma.

Biogenic fabrication of CuNPs, Cu bioconjugates and in vitro assessment of antimicrobial and antioxidant activity.

In the present study, the authors synthesised copper nanoparticles (CuNPs) by using extract of Zingiber officinale (ginger) and later the NPs were bioconjugated with nisin, which shows antimicrobial activity against food spoilage microorganisms. CuNPs and its bioconjugate were characterised by ultraviolet-vis spectroscopy, NP tracking analysis, Zetasizer, transmission electron microscopy analysis, X-ray diffraction and Fourier transform infra-red (FTIR) spectroscopy. Zeta potential of CuNPs and its bioconjugate were found to be very stable. They evaluated in vitro efficacy of CuNPs and its bioconjugate against selected food spoilage bacteria: namely, Staphylococcus aureus, Pseudomonas fluorescens, Listeria monocytogenes and fungi including Fusarium moniliforme and Aspergillus niger. Antimicrobial activity of CuNPs was found to be maximum against F. moniliforme (18 mm) and the least activity was noted against L. monocytogenes (13 mm). Antioxidant activity of CuNPs and ginger extract was performed by various methods such as total antioxidant capacity reducing power assay, 1-1-diphenyl-2-picryl-hydrazyl free radical scavenging assay and hydrogen peroxide assay. Antioxidant activity of CuNPs was higher as compared with ginger extract. Hence, CuNPs and its bioconjugate can be used against food spoilage microorganisms.

Biosynthesized silver nanoparticles performing as biogenic SERS-nanotags for investigation of C26 colon carcinoma cells.

In this work, two classes of silver nanoparticles (AgNPs) were biosynthesized with the goal to assess their reliability in vitro as surface-enhanced Raman scattering (SERS) nanotags. Mycosynthesized silver nanoparticles (MAgNPs) and phytosynthesized silver nanoparticles (PAgNPs) were produced through environmentally friendly procedures by reduction of silver nitrate with Fusarium oxysporum cell filtrate and Azadirachta indica extract, respectively. Two cell lines, namely C26 murine colon carcinoma cells as example of cancer cells and human immortalized keratinocyte cells (HaCaT) as representative of healthy cell line, were selected for in vitro investigation. The in vitro toxicity studies show that M(P)AgNPs present lower cytotoxic effect on both cell lines as compared with standard citrate coated AgNPs. The internalization of M(P)AgNPs by colon carcinoma cells and structural alterations induced in the morphology of treated cells were analyzed by dark-field (DF) and differential interference contrast (DIC) microscopy, respectively. The most informative data about the cellular uptake and tracking potential of M(P)AgNPs were provided by scanning Confocal Raman Microscopy (CRM) and multivariate K-means cluster analysis of collected Raman spectra. The analysis reveals the subcellular components and the localization of AgNPs inside the cell via the intrinsic SERS signature of biogenic coating material. The use of unique biological material to perform synthesis, stability, biocompatibility and SERS tagging is relevant both from the point of view of encoding nanoparticles with Raman reporters and further applications in cell investigation via Raman/SERS imaging.

Curcumin nanoparticles: physico-chemical fabrication and its in vitro efficacy against human pathogens.

Curcumin is one of the polyphenols, which has been known for its medicinal use since long time. Curcumin shows poor solubility and low absorption, and therefore, its use as nanoparticles is beneficial due to their greater solubility and absorption. The main aim of the present study was the formation of curcumin nanoparticles (Nano curcu), evaluation of their antibacterial activity against human pathogenic bacteria and formulation of Nano curcu-based cream. We synthesized Nano curcu by sonication method. The synthesis of Nano curcu was assessed for their solubility in water and by UV-visible spectrophotometry. Further, the nanoparticles were characterized by Fourier transform infrared spectroscopy, transmission electron microscopy, nanoparticle tracking and analysis, and zeta potential analysis. In vitro antibacterial activity of Nano curcu was evaluated against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. The cream containing Nano curcu was found to be effective against human bacterial pathogens and hence can be used for treatment of bacterial diseases.