Computational Modeling of the Staphylococcal Enterotoxins and Their Interaction with Natural Antitoxin Compounds

Staphylococcus aureus is an opportunistic bacterium that produces various types of toxins, resulting in serious food poisoning. Staphylococcal enterotoxins (SEs) are heat-stable and resistant to hydrolysis by digestive enzymes, representing a potential hazard for consumers worldwide. In the present study, we used amino-acid sequences encoding SEA and SEB-like to identify their respective template structure and build the three-dimensional (3-D) models using homology modeling method. Two natural compounds, Betulin and 28-Norolean-12-en-3-one, were selected for docking study on the basis of the criteria that they satisfied the Lipinski’s Rule-of-Five. A total of 14 and 13 amino-acid residues were present in the best binding site predicted in the SEA and SEB-like, respectively, using the Computer Atlas of Surface Topology of Proteins (CASTp). Among these residues, the docking study with natural compounds Betulin and 28-Norolean-12-en-3-one revealed that GLN43 and GLY227 in the binding site of the SEA, each formed a hydrogen-bond interaction with 28-Norolean-12-en-3-one; while GLY227 residue established a hydrogen bond with Betulin. In the case of SEB-like, the docking study demonstrated that ASN87 and TYR88 residues in its binding site formed hydrogen bonds with Betulin; whereas HIS59 in the binding site formed a hydrogen-bond interaction with 28-Norolean-12-en-3-one. Our results demonstrate that the toxic effects of these two SEs can be effectively treated with antitoxins like Betulin and 28-Norolean-12-en-3-one, which could provide an effective drug therapy for this pathogen

Detection and determination of stability of the antibiotic residues in cow's milk.

In the present study, antibiotic residues were detected in milk samples collected from the dairy herds located in Karnataka, India, by microbiological assay. Subsequently, the detected antibiotics were identified as azithromycin and tetracycline, by high-performance liquid chromatography, further both the antibiotics detected in the cow milk samples were found to be at high concentration (9708.7 and 5460 μg kg-1, respectively). We then investigated the effects of temperature and pH on the stabilities of azithromycin and tetracycline to determine the degradation rate constant k using first-order kinetic equation. Results indicated that significant reduction in stability and antibacterial activity of azithromycin solution when subjected to 70 and 100°C for 24 h. While stability of tetracycline was significantly reduced when subjected to 70 and 100°C for 24 h. However no significant reduction in antibacterial activity of tetracycline was observed at respective temperatures when compared with that of control. In addition, the stabilities of azithromycin and tetracycline were found to be decreased in acidic pH 4-5. The results of the present study revealed the high risk of contamination of milk sample with veterinary antibiotics and also demonstrated the effect of temperature and pH on stability of antibiotics. Therefore the study suggest that the qualitative and quantitative screening of milk for the presence of antibiotics need to be strictly performed to ensure safe drinking milk for consumers

Genome-wide Characterization and Expression Analysis of Sugar Transporter Family Genes in Woodland Strawberry

In higher plants, sugars are nutrients and important signal molecules. Sugar transporters (STs) facilitate sugar transport across membranes and are associated with loading and unloading of the conducting complex. Strawberry ( Duchesne ex Rozier) is one of the most economically important and widely cultivated fruit crop and a model plant among fleshy fruits worldwide. In this study, 66 woodland strawberry ( L.) ST (FvST) genes were identified and further classified into eight distinct subfamilies in the woodland strawberry genome based on the phylogenetic analysis. In the promoter sequences of FvST gene families, a search for -regulatory elements suggested that some of them might probably be regulated by plant hormones (e.g., salicylic acid, abscisic acid, and auxin), abiotic (e.g., drought, excessive cold, and light), and biotic stress factors. Exon–intron analysis showed that each subfamily manifested closely associated gene architectural features based on similar number or length of exons. Moreover, to comprehend the potential evolution mechanism of FvST gene family, the analysis of genome duplication events was performed. The segmental and tandem duplication analysis elucidated that some of ST genes arose through whole-genome duplication (WGD) or segmental duplication, accompanied by tandem duplications. The expression analysis of 24 FvST genes in vegetative and during fruit development has shown that the expression of several ST genes was tissue and developmental stage specific. Generally, our findings are important in understanding of the allocation of photo assimilates from source to sink cell and provide insights into the genomic organization and expression profiling of FvST gene families in woodland strawberry

Synthesis of coumarin-theophylline hybrids as a new class of anti-tubercular and anti-microbial agents

A series of novel coumarin-theophylline hybrids were synthesized and examined for their anti-tubercular activity in vitro against Mycobacterium tuberculosis H37Rv, anti-microbial activity in vitro against gram-positive bacteria (Staphylococcus aureus) and gram-negative bacterias (Escherichia coli, Salmonella typhi) as well as fungi (Candida albicans). The compound (3a) has shown excellent anti-tubercular activity with MIC of 0.12 μg/mL. Electron donating compounds (3a, 3f) have displayed significant anti-microbial activity. The compounds have also been precisely elucidated using single crystal X-ray diffraction techniques. Molecular docking study has been performed against 4DQU enzyme of Mycobacterium tuberculosis showed good binding interactions and is in agreement with the in vitro results