Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory.

Prothionamide (PTH) is the secondary drug used against Mycobacterium tuberculosis bacteria and leprosy. The aim of this work was to investigate the potential energy surface map, anharmonic and harmonic vibrational spectra, NBO analysis and ELF (Electron Localization Function) of the title compound using DFT approach with the B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional with the 6-31G++(d,p) and the Z3POLX basis sets were employed. In the experimental part of this study, FT-Mid IR, FT-Far IR and FT-Raman spectra of the molecule were recorded in the regions 4000-450cm(-1), 700-30cm(-1) and 4000-100cm(-1) respectively in the solid phase. The comparison between calculated and experimental vibrational spectra (infrared and Raman spectra) and assignments of fundamental vibrational modes were characterized by total energy distribution (TED). Theoretical spectra were seen to be in good agreement with those of the experimental ones.

Comparing vibrational spectra of free bumetanide and its solutions.

Bumetanide, which is known as a potent diuretic, is currently under investigation for its potential anti-epileptic effects in neonatal seizures. The purpose of this study was to examine the molecular structure of bumetanide both in the free form and its solutions via vibrational spectra (FT-IR, FT-Raman spectroscopies) and quantum chemical calculations. FT-IR and FT-Raman spectra of the title compound were recorded for the solid phase and the solutions of DMSO and ethanol. Optimized molecular geometry and vibrational wavenumbers of bumetanide were calculated by DFT/B3LYP functional with 6-31G(d,p), 6-31G++(d,p) and 6-311++G(d,p) basis sets. The assignment of the vibrational modes were performed based on total energy distribution (TED). The same calculations were performed for the molecule in DMSO and ethanol solutions using the polarizable conductor continuum model (CPCM) method. Lastly, probable donor-acceptor interactions of the molecule were examined with NBO analysis in different media. In all forms of bumetanide (the free molecule and the other solvents), some significant changes were observed in the dihedral angles and the vibrational frequencies.

Micro-Raman, mid-IR, far-IR and DFT studies on 2-[4-(4-fluorobenzamido)phenyl]benzothiazole.

Molecular structure of 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole was determined by quantum chemical calculations. MidIR and FarIR spectra were recorded at room temperature, with 4 cm(-1) resolution in the 4000-400 cm(-1) and 700-30 cm(-1) regions, respectively for the first time. Raman spectrum was recorded in the 4000-100 cm(-1) range. Optimized molecular structure and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory using B3LYP functional with 6-311++G(d,p) basis set. Vibrational wavenumbers were seen to be in good agreement with the experimental IR data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions in detail.

Micro-Raman, FTIR, SEM-EDX and structural analysis of the Çanakkale meteorite.

This study demonstrates for the first time, the spectroscopic characterization of Çanakkale Meteorite that fell at Çanakkale, Republic of Turkey (40°8'44″N; 26°24'23″E). The olivine group [(Mg, Fe)(2)SiO(4)], enstatite [Mg(2)Si(2)O(6)] (one of the orthopyroxene minerals) and plagioclase were identified by the micro-Raman and FTIR spectroscopies and EDX-SEM analyses. This meteorite has not yet been classified in the World's Database of Meteorites. The aim of this study is to investigate this meteorite by vibrational spectroscopic techniques and open the possibility to classify it and list in the World's Database of Meteorites.

The effect of the tarsal joint positions on the tibial nerve motor action potential latency in dog: electrophysiological and anatomical studies.

This study has been carried out to determine the effect of neutral position, hyperextension and hyperflexion of the tarsal joint on the tibial nerve, motor action potential latency and tarsal canal compartment pressure in dogs with the aid of electrophysiological and anatomical methods. Totally twenty healthy mongrel dogs were used. Latency of motor nerve action potential (MNAPL) studies of tibial nerve via surface stimulating and needle recording electrodes was performed on right hind limbs of all the dogs. The compartment pressures of the tarsal canal with the pressure transducer were determined from both limbs from ten of the dogs. In one dog, tarsal regions of both left and right limbs were demonstrated using magnetic resonance imaging (MRI). Two dogs were euthanatized and tarsal regions of the dogs were sectioned for correlative anatomy. Nerve conduction studies showed that the MNAP latency of the tibial nerve were 3.55 +/- 0.097 ms, 3.76 +/- 0.087 ms and 3.39 +/- 0.097 ms in neutral, hyperextension and hyperflexion positions, respectively. Hyperflexion of the tarsal joint caused prolongation of the MNAP latency of the tibial nerve with the highest pressure value being determined in tarsal canal. From the anatomical viewpoint, the distance between the flexor hallucis longus muscle and the superficial digital muscle was the shortest during hyperflexion and the plantar branch of saphenous artery, lateral and medial plantar nerves located more laterally in cadaver and MR imaging sections. As a result of this study, it is thought that tarsal region diseases as well as long time splint in the hyperflexion position as applied in the Ehmer sling can affect the compartment pressure and nerve tension because of occupying in the tarsal canal. Raising pressure and nerve stretching in the tarsal canal compartment could cause deficiencies in the conduction velocity of the tibial nerve. This might be a result of tarsal tunnel syndrome in the dog. Clinicians could consider this syndrome in cases of tarsal region diseases as well as application of long time splint in hyperflexion of tarsal joints in dogs.

The application of an electrophysiological bulbocavernosus reflex test in male dogs.

The electrophysiological bulbocavernosus reflex test consists of recording the electromyographic activity of the bulbocavernosus muscle following electrical stimulation of the glans penis. This study has been carried out to show the applicability of the electrophysiologic bulbocavernosus reflex (EBCR) in dogs and to determine its normal latency value. Ten healthy male dogs were used. Responses to stimulation of the bulbus glandis were recorded from the left bulbocavernosus muscle with a concentric needle-recording electrode. In 10 dogs of maximum size 31 kg and maximum age 3 years, EBCR had response latencies between 17.6 and 28.8 ms with the mean value of 24.4 ms. The results of this study show that the electrophysiological bulbocavernosus reflex test could be employed as a routine diagnostic method in small animal clinics for evaluation of the sacral reflex arc. Among several advantages are easy applicability and the objective result, with the latency exceeding 29 ms not being seen in the dogs used in our study.

Partial seizure: an unusual cause of recurrent vomiting.

Partial seizure is a rare cause of nausea and vomiting. We report an adult patient with abdominal discomfort lasting 15 years accompanied by nausea and vomiting at least twice a week. On admission, physical examination and detailed laboratory tests were normal. Abdominal ultrasound examination, upper gastrointestinal endoscopy and CT scanning of the brain did not reveal any evidence of disease. Electroencephalography revealed bilateral synchronous sharp wave discharges and spike wave activities. The diagnosis of partial seizure was considered and the patient was administered sodium valproate. The patient's symptoms subsided and he has been asymptomatic for the past 20 months. We conclude that partial seizure should be considered in patients suffering from abdominal complaints who do not have any underlying gastrointestinal disorder.

Repeated hypoglycemia and cognitive decline. A case report.

OBJECTIVE: Diabetes mellitus has a high incidence in general population and goes by high morbidity by specific micro vascular pathology in the retina, renal glomerul and peripheral nerves. In type 1 DM, intensive therapy can prevent or delay the development of long-term complications associated with DM but hypoglycaemia especially severe hypoglycaemia defined, as a low blood glucose resulting in stupor, seizure, or unconsciousness that precludes self-treatment is a serious threat. Hypoglycaemia that may preferentially harm neurons in the medial temporal region, specifically the hippocampus, is a potential danger for the brain cognitive function which several studies failed to detect any significant effects, whereas others indicated an influence on it. A young diabetic case presented here with severe cognitive defect. Great number of severe hypoglycaemic or hyperglycaemic attacks and convulsion episodes were described in his medical history. RESULTS AND CONCLUSION: Neuroradiologic findings on CT and MRI, pointed that global cerebral atrophy that is incompatible with his age. Brain perfusion studies (SPECT, (99m)Tc-labeled HMPAO) also showed that there were severe perfusion defects at superior temporal region and less perfusion defects at gyrus cingulum in frontal region. These regions are related with memory processing. Severe cognitive defect in this patient seems to be closely related these changes and no another reason was found to explain except the repeated severe hypoglycaemic episodes.