Exploring the Binding Interaction of Active Compound of Pineapple against Foodborne Bacteria and Novel Coronavirus (SARS-CoV-2) Based on Molecular Docking and Simulation Studies.

Natural resources, particularly plants and microbes, are an excellent source of bioactive molecules. Bromelain, a complex enzyme mixture found in pineapples, has numerous pharmacological applications. In a search for therapeutic molecules, we conducted an in silico study on natural phyto-constituent bromelain, targeting pathogenic bacteria and viral proteases. Docking studies revealed that bromelain strongly bound to food-borne bacterial pathogens and SARS-CoV-2 virus targets, with a high binding energy of -9.37 kcal/mol. The binding interaction was mediated by the involvement of hydrogen bonds, and some hydrophobic interactions stabilized the complex and molecular dynamics. Simulation studies also indicated the stable binding between bromelain and SARS-CoV-2 protease as well as with bacterial targets which are essential for DNA and protein synthesis and are required to maintain the integrity of membranous proteins. From this in silico study, it is also concluded that bromelain could be an effective molecule to control foodborne pathogen toxicity and COVID-19. So, eating pineapple during an infection could help to interfere with the pathogen attaching and help prevent the virus from getting into the host cell. Further, research on the bromelain molecule could be helpful for the management of COVID-19 disease as well as other bacterial-mediated diseases. Thus, the antibacterial and anti-SARS-CoV-2 virus inhibitory potentials of bromelain could be helpful in the management of viral infections and subsequent bacterial infections in COVID-19 patients.

Identification of Potent Natural Resource Small Molecule Inhibitor to Control Vibrio cholera by Targeting Its Outer Membrane Protein U: An In Silico Approach.

Vibrio cholerae causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in V. cholerae and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic V. cholerae in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds-ZINC06494587, ZINC85510056, and ZINC95910434-that bind strongly to OmpU, with binding affinity values of -8.92, -8.12, and -8.78 kcal/mol, which were higher than the control ligand (-7.0 kcal/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.

Moringa oleifera methanolic leaves extract induces apoptosis and G0/G1 cell cycle arrest via downregulation of Hedgehog Signaling Pathway in human prostate PC-3 cancer cells.

The inadequacy of effective treatment approaches for prostate cancer enlightens the crucial necessity for the search and emergence of novel and multitasking anticancer substances. Several experimental studies suggested the role of natural compounds in prostate cancer growth inhibition by Hedgehog signaling modulation. In the current study, we suggested the anticancer and apoptosis inducing effects of Moringa oleifera (M. oleifera) were linked to downregulation of Hedgehog pathway in PC-3 prostate cancer cells. We found that M. oleifera leaves methanolic extract exhibited significant anticancerous potential by inducing ROS-mediated apoptosis and activation of caspase-3 activity in prostate cancer. We also observed a dose-dependent G0/G1 cell cycle arrest as well as significant alteration in mRNA expression of apoptosis related and Hedgehog signaling pathway genes by M. oleifera extract treatment. Altogether, these experimental findings demonstrated that M. oleifera may exert antiproliferative apoptosis inducing effects by Hedgehog signaling pathway downregulation. PRACTICAL APPLICATIONS: Moringa oleifera plant, a rich nutrional source, has extensive range of pharmacological applications including antioxidant, anti-inflammatory, and anticancer activity. To best of our knowledge, this could be the first intensive report which presented the inhibitory potential of M. oleifera leaves extract against PC-3 prostate cancer cells via targeting key molecules of Hedgehog signaling. Decreased mRNA expression of GLI1 transcription factor and SMO protein of Hedgehog signaling pathway may be involved in antiproliferative effects of M. oleifera leaves extract against prostate cancer cells. Our study suggested that M. oleifera supplementation might be beneficial for the development and improvement of targeted therapeutic strategies in prostate cancer cells.

Magnetic Nanoparticles: Properties, Synthesis and Biomedical Applications.

Importance of magnetic nanoparticles in daily life including biomedical applications in near future cannot be overlooked. This review focuses on the properties of magnetic nanoparticles (MNPs), various approaches for their synthesis, and their biomedical applications. First part of this review focuses on the classes, physical properties, and characteristics of MNPs. The second part sheds light on strategies developed for the synthesis of MNPs, with special attention given to biological, physical, and chemical approaches as well as recent modifications in the preparation of monodispersed samples. Furthermore, this review deals with the biomedical applications of MNPs, which includes applications in targeted drug delivery, diagnostics, gene therapy, hyperthermia and advantages in the field of medicine.

Therapeutic intervention and molecular characterizations of bacteriocin producing Lysinibacillus sp., nov., isolated from food sample.

Many bacteriocins from Lactobacilli have been reported as immunostimulatory, preservatives, anticancerous and biocontroling. However, antimicrobial potential of Lysinibacillus is not much reported. In this study, an attempt was made to isolate and anticipate therapeutic potential of Lysinibacillus from spoiled food sample. We screened 125 Lactobacilli for their antagonistic nature against food borne and disease causing bacterial and fungal pathogens. Among them, one Bacillus was phenotypically, and 16S rRNA based, molecularly identified as Lysinibacillus species given with accession numbers JX416855 in NCBI. The type strain JX416855 has shown the 99% identity with the Lysinibacillus fusiformis, Lysinibacillus sphaericus and Lysinibacillus xylanilyticus. It was amylase, protease, gelatinase, nitrate reductase and urease negative and catalase positive. The growth conditions and bacteriocin activity were found optimum with MRS media at pH 7-10, Temp-35-40°C and salt tolerance at 1-3% which was optimized with MRS broth at pH 7.4, 37 °C, 1.5% NaCl for 48 h in shaking conditions @ 100 rpm. The isolate showed broad-spectrum antibacterial activity against gram positive (10-13 mm) and gram-negative (20mm) bacteria. It also strongly inhibited to fungus Aspergillus, Fusarium and Trichoderma. Bacteriocin from 60% ammonium sulphate fraction strongly inhibited to gram-negative R. planticola and Pseudomonas aeruginosa, which showed three protein bands of high molecular weight (nearly 40-70 kD) by SDS-PAGE analysis.