ABSTRACT
INTRODUCTION: Tuberculosis (TB) of the shoulder joint is a sparse entity. Here, we are presenting a case of glenohumeral joint TB (caries exudata variant) with 1-year follow-up. CASE PRESENTATION: Our patient, a 65-year-old male individual, came to the outpatient department with complaints of swelling and pain in the right shoulder of 6 months duration. Patient's systemic examination and vitals were within normal limits, and local examination of the shoulder joint revealed massive dumbbell-shaped swelling, tenderness along the joint line, and grossly restricted range of movements. Radiograph of the shoulder joint showed osteolytic lesions in the humeral head and glenoid with a reduction in glenohumeral joint space. We treated the case with the aspiration of the abscess followed by three sessions of injection streptomycin into the cavity at monthly intervals. The patient also received anti-tubercular drugs as per the Revised National Tuberculosis Control Program guidelines for 1 year. After 12 months, the patient was disease-free and had a functional range of motion. CONCLUSION: In adults, the classical dry type of shoulder TB (caries sicca) has been described, while the fulminating variety rarely has been reported. The latter type of shoulder TB is much more common in children. We report a fulminant variety of shoulder joint TB in an old-aged patient who presented with massive dumbbell-shaped cold abscess and destruction of glenohumeral joint.
ABSTRACT
In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric space group P212121, its NLO property was studied and it was found to exhibit very good SHG activity. To explore the intermolecular interactions the generated Hirshfeld surface has been investigated along with 2D-fingerprint plots. The experimental electronic and NMR spectra taken in the UV-visible and radio frequency regions respectively for HPA have been corroborated in correlation with theoretical predictions at Density Function Theory using 6-311++g (d, p) basis set. The experimental XRD geometrical parameters, chemical shifts of 13C and 1H and λmax values of HPA fit satisfactorily with the corresponding theoretically obtained numerical values as well as the stimulated spectrograms with the experimental ones. Further to explore the electronic structure, the MESP surface has been generated and investigated. The thermodynamic, kinetic and chemical reactivity features have been explored by means of frontier molecular orbitals of HPA.
ABSTRACT
The experimental geometry (XRD), vibrational (IR and Raman), electronic (UV-visible) and NMR spectra of (S)-4-(4-Amino-benzyl)-oxazolidin-2-one (ABO) have been corroborated with the corresponding first principle calculated values at DFT using hybrid B3LYP exchange correlation functional invoking 6-311++g(d, p) basis set. The optimized geometrical parameters were found to be in satisfactory agreement with the experimental values obtained from the X-ray diffraction structural features of ABO. The scaled down computed vibrational frequencies with appropriate scaling factors were in good correspondence with the experimental observations. Room-temperature 1H and 13C nuclear magnetic resonance (NMR) studies were supported by advanced density functional theory calculations. The theoretical spectrograms of FT-IR, FT-Raman, 1H NMR, 13C NMR and UV of the title compound have been constructed and compared with experimental spectra and Hirshfeld surface analysis has also been made to study the intermolecular interactions. The electronic structure of the title compound has also been studied in terms of HOMO, LUMO and MESP diagrams.
