Discovery of antibacterial biogenic magnetosome nanoparticles from Providencia sp. MTBPRB-1: Screening, purification and characterization.

Bacterial species referred to as magnetotactic bacteria (MTB) biomineralize iron oxides and iron sulphides inside the cell. Bacteria can arrange themselves passively along geomagnetic field lines with the aid of these iron components known as magnetosomes. In this study, magnetosome nanoparticles, which were obtained from the taxonomically identified MTB isolate Providencia sp. PRB-1, were characterized and their antibacterial activity was evaluated. An in vitro test showed that magnetosome nanoparticles significantly inhibited the growth of Staphylococcus sp., Pseudomonas aeruginosa, and Klebsiella pneumoniae. Magnetosomes were found to contain cuboidal iron crystals with an average size of 42 nm measured by particle size analysis and scanning electron microscope analysis. The energy dispersive X-ray examination revealed that Fe and O were present in the extracted magnetosomes. The extracted magnetosome nanoparticles displayed maximum absorption at 260 nm in the UV-Vis spectrum. The distinct magnetite peak in the Fourier transform infrared (FTIR) spectroscopy spectra was observed at 574.75 cm-1. More research is needed into the intriguing prospect of biogenic magnetosome nanoparticles for antibacterial applications.

Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies.

CONTEXT: It is well known that antibiotic resistance is a major health hazard. To eradicate antibiotic-resistant bacterial infections, it is essential to find a novel antibacterial agent. Hence, in this study, a quantitative structure-activity relationship (QSAR) model was developed using 43 DNA gyrase inhibitors, and 700 natural compounds were screened for their antibacterial properties. Based on molecular docking and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, the top three leads viz., apigenin-4'-glucoside, 8-deoxygartanin, and cryptodorine were selected and structurally optimized using density functional theory (DFT) studies. The optimized structures were redocked, and molecular dynamic (MD) simulations were performed. Binding energies were calculated by molecular mechanics/Poisson-Boltzmann surface area solvation (MM-PBSA). Based on the above studies, apigenin-4'-glucoside was identified as a potent antibacterial lead. Further in vitro confirmation studies were performed using the plant Lawsonia inermis containing apigenin-4'-glucoside to confirm the antibacterial activity. METHODS: For QSAR modeling, 2D descriptors were calculated by PaDEL-Descriptors v2.21 software, and the model was developed using the DTClab QSAR tool. Docking was performed using PyRx v0.8 software. ORCA v5.0.1 computational package was used to optimize the structures. The job type used in optimization was equilibrium structure search using the DFT hybrid functional ORCA method B3LYP. The basis set was 6-311G (3df, 3pd) plus four polarization functions for all atoms. Accurate docking was performed for optimized leads using the iGEMDOCK v2.1 tool with a genetic algorithm by 10 solutions each of 80 generations. Molecular dynamic simulations were performed using GROMACS 2020.04 software with CHARMM36 all-atom force field.

4a-methyl-dodecahydro-1H-pyrrolo[3,4-b]quinoline-6-one produced by Endophytic Fungi Aspergillus niger E12 obtained from Dodonaea viscosa Plant Leaves as a Novel Antibacterial Compound.

Endophytic fungi were isolated from forty plant leaf samples from Gudiyam forest. The potent antibacterial strain Aspergillus niger E12 isolated from the plant Dodonaea viscosa showed maximal antibacterial activity against all the test organisms, viz., Staphylococcus aureus, Bacillus coagulans, Escherichia coli, Klebsiella pneumoniae, and Pseudomonas aeruginosa. The production of the antibacterial compound was optimized using the yeast extract sucrose medium (2% YES) using response surface methodology (RSM). For the production, the optimal parameters were carbon/nitrogen (C:N) ratio, 9:1; temperature, 25 °C; pH, 5.7; incubation time, 240 h; and rpm, 30. A zone of inhibition of 19.33 mm was observed as maximal bioactivity against Pseudomonas aeruginosa. The antibacterial compound was purified by extraction with ethyl acetate, activity-guided fractionation, and preparative high-performance liquid chromatography (HPLC), gas chromatography-mass spectrometry (GC-MS), Fourier transform infrared (FTIR) spectroscopy, and nuclear magnetic resonance (NMR) studies showed that the Aspergillus niger E12 bioactive substance is 4a-methyl-dodecahydro-1H-pyrrolo [3,4-b] quinoline-6-one.

A novel colorimetric technique for estimating iron in magnetosomes of magnetotactic bacteria based on linear regression.

Magnetotactic bacteria (MTB) use iron from their habitat to create magnetosomes, a unique organelle required for magnetotaxis. Due to a lack of cost-effective assay methods for estimating iron in magnetosomes, research on MTB and iron-rich magnetosomes is limited. A systemized assay was established in this study to quantify iron in MTB using ferric citrate colorimetric estimation. With a statistically significant R2 value of 0.9935, the iron concentration range and wavelength for iron estimation were optimized using linear regression. This colorimetric approach and the inductively coupled plasma optical emission spectrometry (ICP-OES) exhibited an excellent correlation R2 value of 0.961 in the validatory correlative study of the iron concentration in the isolated magnetotactic bacterial strains. In large-scale screening studies, this less-expensive strategy could be advantageous.

Production and characterization of naturally occurring antibacterial magnetite nanoparticles from magnetotactic Bacillus sp. MTB17.

AIMS: This study envisaged the isolation and characterization of magnetite nanoparticles (MNPs) from magnetotactic bacteria (MTB) and the evaluation of their antibacterial efficacy. METHODS AND RESULTS: MNPs were extracted from 20 motile but morphologically different MTB, and they were subjected to antibacterial activity assay. These MNPs were found to be highly effective against Vibrio cholerae. MTB17 was considered as the potent MTB strain based on the antibacterial activity. The MNPs of MTB17 were isolated and validated by UV-Visible spectroscopy, particle size analysis, FTIR analysis, and PXRD. CONCLUSIONS: Isolation and characterization of ~85 nm MNPs from MTB is reported, and it is highly active against all the gram-positive and gram-negative strains tested. SIGNIFICANCE AND IMPACT OF THE STUDY: This study focuses on a novel use of biogenic magnetite MNPs as an antibacterial agent, which can be further explored using in vivo studies.

1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates.

Discovery of a potent SARS-CoV-2 main protease (Mpro) inhibitor is the need of the hour to combat COVID-19. A total of 1000 protease-inhibitor-like compounds available in the ZINC database were screened by molecular docking with SARS-CoV-2 Mpro and the top 2 lead compounds based on binding affinity were found to be 1,2,4 triazolo[1,5-a] pyrimidin-7-one compounds. We report these two compounds (ZINC000621278586 and ZINC000621285995) as potent SARS-CoV-2 Mpro inhibitors with high affinity (<-9 kCal/mol) and less toxicity than Lopinavir and Nelfinavir positive controls. Both the lead compounds effectively interacted with the crucial active site amino acid residues His41, Cys145 and Glu166. The lead compounds satisfied all of the druglikeness rules and devoid of toxicity or mutagenicity. Molecular dynamics simulations showed that both lead 1 and lead 2 formed stable complexes with SARS-CoV-2 Mpro as evidenced by the highly stable root mean square deviation (<0.23 nm), root mean square fluctuations (0.12 nm) and radius of gyration (2.2 nm) values. Molecular mechanics Poisson-Boltzmann surface area calculation revealed thermodynamically stable binding energies of -129.266 ± 2.428 kJ/mol and - 116.478 ± 3.502 kJ/mol for lead1 and lead2 with SARS-CoV-2 Mpro, respectively.

Effect of Extremely Low Power Time-Varying Electromagnetic Field on Germination and Other Characteristics in Foxtail Millet (Setaria italica) Seeds.

The ability of extremely low, time-varying electromagnetic field (EMF) to improve germination efficacy was studied in Foxtail millet (Setaria italica) seeds using response surface methodology. An optimal factorial central composite design was chosen to optimize the EMF with three critical factors, viz. frequency, intensity, and duration. The adequacy of the model and fitness was evaluated by analysis of variance and regression coefficients. This model suggested that the factors, frequency, and intensity had a significant impact on germination. Optimal conditions for germination were observed to be 10 Hz frequency, 30,007 nT intensity, and 30-min duration with an observed germination percentage of 93.0, and a predicted germination percentage of 92.92. Magneto-priming was found to increase the germination efficacy (15.66%), shoot length (27.78%), total seedling length (20.30%), seedling dry mass (26.49%), and water uptake (34.48% at 80 min) showing significant output when compared with the control and positive controls. Remarkable improvements were observed in germination parameters such as vigor index-1 (39.14%), vigor index-2 (46.28%), speed of germination (27.52%), and emergence index (12.50%). Magneto-priming was found to reduce the levels of germination-specific enzymes, viz. α-amylase, protease, and dehydrogenase, while it enhanced the levels of antioxidant enzymes, viz. catalase (114.63%) and superoxide dismutase (19.62%), triggering fast germination and early vigor of seedlings. This study clearly showed that EMF priming significantly improved the germination effect and other characteristics of Foxtail millet seeds. Bioelectromagnetics. © 2020 Bioelectromagnetics Society.