Isolation and in-silico approach of Modified Embelin derivative from Embelia ribes fruits as anti-Alzheimer agent.

Embelin is one of the primary compounds present in the Embelia ribes fruit. Embelin has a broader pharmacological activity such as Anti-inflammatory, anti-bacterial, antioxidant, and many more. The ultimate aim of the study is to ensure the impact of reduced embelin in the management of Alzheimer's disease. Embelin was isolated and modified by the reduction method, and the Modified Embelin derivative (MED) 3-Undecylcyclohexa-2,5-diene-1,2,4,5-tetraol was analysed through FT-IR, NMR, and Mass Spectroscopic techniques. MED was docked against acetylcholinesterase (AChE) amyloid beta (Aß) receptors PDB ID: 1EVE & 1B68, respectively. The docking scores remain similar to that of positive standards galantamine and Donepezil.

GC-MS Analysis of Bio-active Molecules Derived from Paracoccus pantotrophus FMR19 and the Antimicrobial Activity Against Bacterial Pathogens and MDROs.

The present investigation is focused on the study of chemical composition of a bioactive compound derived from a rumen isolate Paracoccus pantotrophus FMR19 using GC-MS and to find out the antibacterial activity of the extracted crude bioactive compounds against multidrug resistant organisms (MDROs) and other clinical pathogens. GC-MS analysis revealed that P. pantotrophus FMR19 produced eight major compounds that have been reported to exhibit antimicrobial property. The main components identified from hexane fraction are long chain alkanes, fatty alcohols, fatty acid methyl ester and aromatic hydrocarbons. These molecules are not only active against clinical pathogens such as Salmonella sp. and Proteus sp. and also effective against MDROs such as Metallo ß lactamase and Pan drug resistant bacterial strains and Methicillin resistant Staphylococcus aureus.

2-Phenyl-ethanaminium 4-hy-droxy-benzoate.

In the title salt, C8H12N(+)·C7H5O3 (-), the cation is disordered over two orientations with site occupancies of 0.565 (7) and 0.435 (7). In the anion, the carboxyl-ate group makes the dihedral angle of 4.19 (18)° with the benzene ring. In the crystal, the ions are connected by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional network.

4-Methyl-pyridinium 4-hy-droxy-benzoate.

In the crystal structure of the title salt, C(6)H(8)N(+)·C(7)H(5)O(3) (-), the anions and cations are linked by classical N-H⋯O hydrogen bonds. The anions are connected by pairs of C-H⋯O hydrogen bonds into inversion dimers and further linked by classical O-H⋯O hydrogen bonds. Weak π-π inter-actions [centroid-centroid distances = 3.740 (3) and 3.855 (3) Å] also occur. The dihedral angle between the CO(2) (-) group and the benzene ring to which it is attached is 20.95 (8)°.

1H-Benzotriazole-4-hy-droxy-benzoic acid (1/1).

The asymmetric unit of the title compound, C6H5N3·C7H6O3, comprises independent benzotriazole and 4-hydroxybenzoic acid molecules. The dihedral angle between the benzene ring and the benzotriazole ring system is 15.18 (7)°. The mean plane of the carb-oxyl group is twisted at an angle of 18.55 (1)° with respect to the benzene ring. The crystal structure is stabilized by weak inter-molecular N-H⋯N, O-H⋯N, O-H⋯O and C-H⋯O inter-actions, forming a three-dimensional network.

4-Nitro-anilinium p-toluene-sulfonate.

In the cation of the title salt, C(6)H(7)N(2)O(2) (+)·C(7)H(7)O(3)S(-), the benzene ring makes a dihedral angle of 10.2 (2)° with the nitro group. In the crystal, the cations and anions are linked by weak N-H⋯O hydrogen bonds, forming a layer parallel to the ac plane. A weak C-H⋯O inter-action and π-π inter-actions [centroid-centroid distances of 3.738 (3) and 3.748 (3) Å] also observed within the layer.

Semi-automatic determination of detailed vertebral shape from lumbar radiographs using active appearance models.

SUMMARY: The vertebral endplates in lumbar radiographs were located by a semi-automatic annotation method using statistical shape models. INTRODUCTION: Vertebral fractures are common osteoporotic fractures, but current quantitative detection methods (morphometry) lack specificity. We have previously developed more specific quantitative classifiers of vertebral fracture using shape and appearance models. This method has only been applied to DXA vertebral fracture assessment (VFA) images and not to spinal radiographs. The classifiers require a detailed annotation of the outline of the vertebral endplate, so we investigated the application of similar semi-automated annotation methods to lumbar radiographs as the initial step in the generalisation of the statistical classifiers used in VFA images. METHODS: The vertebral body outlines in a training set of 670 lumbar radiographs were manually annotated by expert radiologists. This training set was used to build statistical models of vertebral shape and appearance using triplets of vertebrae. In order to segment vertebrae, the models were refitted using a sequence of active appearance models of vertebral triplets, using a miss-40-out train/test cross-validation experiment. The accuracy was evaluated against the manual annotation and analysed by fracture grade. RESULTS: Good accuracy was obtained for normal vertebrae (0.82 mm) and fracture grades 1 and 2 (1.19 mm), but the localisation accuracy deteriorated for grade 3 fractures to 2.12 mm. CONCLUSION: Vertebral body shape annotation can be substantially automated on lumbar radiographs. However, an occasional manual correction may be required, typically with either severe fractures, or when there is a high degree of projectional tilting or scoliosis. The located detailed shapes may enable the development of more powerful quantitative classifiers of osteoporotic vertebral fracture.

1-Methyl-4-(4-methylstyryl)pyridinium 4-methylbenzenesulfonate.

In the title salt, C15H16N(+)·C7H7O3S(-), the dihedral angle between the pyridine and benzene rings of the cation is 5.98 (18)°. In the crystal, adjacent anions and cations are linked by weak non-classical C-H⋯O hydrogen bonds and π-π inter-actions, with a centroid-centroid distance of 3.749 (2) Å.

2-Carb-oxy-pyridinium maleate.

In the title mol-ecular salt, C(6)H(6)NO(2) (+) (.)C(4)H(3)O(4) (-), the 2-carb-oxy-pyridinium cation is essentially planar with a maximum deviation of 0.003 (3) Å. In the crystal, adjacent cations and anions are linked by an extensive system of weak N-H⋯O, O-H⋯O and C-H⋯O inter-actions, forming a layer parallel to the ab plane.

Detection of vertebral fractures in DXA VFA images using statistical models of appearance and a semi-automatic segmentation.

SUMMARY: Morphometric methods of vertebral fracture diagnosis lack specificity. We used detailed shape and image texture model parameters to improve the specificity of quantitative fracture identification. Two radiologists visually classified all vertebrae for system training and evaluation. The vertebral endplates were located by a semi-automatic segmentation method to obtain classifier inputs. INTRODUCTION: Vertebral fractures are common osteoporotic fractures, but current quantitative detection methods (morphometry) lack specificity. We used detailed shape and texture information to develop more specific quantitative classifiers of vertebral fracture to improve the objectivity of vertebral fracture diagnosis. These classifiers require a detailed segmentation of the vertebral endplate, and so we investigated the use of semi-automated segmentation methods as part of the diagnosis. METHODS: The vertebrae in a training set of 360 dual energy X-ray absorptiometry images were manually segmented. The shape and image texture of vertebrae were statistically modelled using Appearance Models. The vertebrae were given a gold standard classification by two radiologists. Linear discriminant classifiers to detect fractures were trained on the vertebral appearance model parameters. Classifier performance was evaluated by cross-validation for manual and semi-automatic segmentations, the latter derived using Active Appearance Models (AAM). Results were compared with a morphometric algorithm using the signs test. RESULTS: With manual segmentation, the false positive rates (FPR) at 95% sensitivity were: 5% (appearance) and 18% (morphometry). With semi-automatic segmentations the sensitivities at 5% FPR were: 88% (appearance) and 79% (morphometry). CONCLUSION: Specificity and sensitivity are improved by using an appearance-based classifier compared to standard height ratio morphometry. An overall sensitivity loss of 7% occurs (at 95% specificity) when using a semi-automatic (AAM) segmentation compared to expert annotation, due to segmentation error. However, the classifier sensitivity is still adequate for a computer-assisted diagnosis system for vertebral fracture, especially if used in a triage approach.

Insect antifeedant and growth regulating activities of salannobutyrolactone and desacetylsalannobutyrolactone.

Salannobutyrolactone and its deacetylderivative were tested for insect antifeedant and growth regulatory activities against the tobacco cutworm, Spodoptera litura. Salannobutyrolactone was the most effective antifeedant. Desacetylsalannobutyrolactone increased larval duration and larval mortality.