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Context: Low light in mines can cause ocular problems such as binocular vision impairment and poor hand-eye coordination. These eye diseases must be monitored. Aims: To evaluate the binocular vision status of coal mine workers. Settings and Design: This was a prospective cross-sectional study of the coal mining industry in Digwadih, Jharkhand. Methods and Material: In the present study, 134 coal miners underwent a thorough, comprehensive ocular examination and binocular vision evaluation; seventy were excluded because of ocular disorders. After discussing the goals of the study, the subjects provided signed informed consent. For statistical analysis, descriptive statistics were analyzed using Microsoft Excel. The normality of the data was then verified using the Kolmogorov-Smirnov test. Results: All participants were male and aged between 25 and 35 years. Nonstrabismus binocular vision dysfunctions (NSBVDs) were observed in coal miners. Convergence insufficiency was the most prevalent factor. Apart from the NSBVD, many coal miners have a chalazion with the highest percentile of 11.2. Conclusions: Poor mine lighting causes NSBVD, which affects miners' vision. Binocular vision defects may reduce productivity if not detected or treated. [ABSTRACT FROM AUTHOR]

Background: Telangiectatic osteosarcoma (TOS) is an uncommon pathology accounting for about 0.4%–12% of all osteosarcomas with predilection for younger adults. It is most frequently seen in the metaphysis of long bones, appearing as painful osteolytic mass that histopathologically characterized by dilated, blood‐filled vascular spaces lined by malignant osteoblasts along with osteoid formation. It has exchangeable clinical, radiological and pathological features with benign lesions like aneurysmal bone cyst and giant cell tumour of bone as well. Thus, delineating this malignancy from its benign counterparts is a crucial part in the therapeutic management. Aim: To report a case of telengiectatic osteosarcoma of jaw in a 17 year old female patient with special highlights on molecular diagnostics and therapeutic modules. Materials and Methods: A panel of immunohistochemical markers comprising of SATB2, CDK4, MDM2, panCK, CD31, desmin, NKX2.2 and TLE1 were employed in combination with fluorescent in‐situ hybridization to detect the prevalence of rearrangement in CDK4 and MDM2 genes. Results: On immunohistochemistry, the neoplastic cells were strongly positive for SATB2 and negative for CDK4, MDM2, panCK, CD31, desmin, NKX2.2 and TLE1. Fluorescent in‐situ hybridization of CDK4 and MDM2 genes was also negative. Conclusion: Considering its rarity in jaws combined with clinicopathological overlap with other benign pathologies, diagnosis of this entity is crucial in treatment planning and prognostic significance. Moreover, only five cases of TOS have been reported so far in the craniofacial region. Here, we have reported the sixth case of its kind with detailed clarification pertaining to its immunohistochemical and molecular aspects. [ABSTRACT FROM AUTHOR]

In the present investigation, the natural product cearoin is studied by both experimental and theoretical methods. It is classified as a family of neoflavonoid and is widely used as a local anti-inflammatory, antibiotic, and antiallergic substance. To obtain detailed information about the discussed molecule, a number of experiments have been performed by various techniques including infrared, Raman, and ultraviolet-visible spectroscopy. Quantum chemical calculations were also performed for a clear interpretation and analysis of the results. HOMO-LUMO energy band gap gives a valuable understanding of the reactivity and some of the structural and physical properties of the theme molecule. Molecular electrostatic potential surface, global and local reactivity descriptors are used to study the chemical reactivity of the molecule. Natural bond orbital analysis is followed to figure out the stability of the molecule arising from hyperconjugative interactions and charge delocalization. As cearoin is utilized as an antibiotic material, molecular docking simulations have also been done on bacterial proteins to investigate the ligandprotein interaction. Key words: cearoin, conformational studies, Fourier transform--infrared, Fourier transform--Raman, UV-visible. Nous analysons ici le produit naturel cearoine (phenyl(2,5-dihydroxy-4methophenyl)methanone) par methodes experimentales et theoriques. Ce produit est classe dans la famille des neoflavonoides et est tres utilise comme anti-inflammatoire local, antibiotique et substance antiallergique. L'information experimentale sur la molecule est obtenue via diverses techniques spectroscopiques, incluant infrarouge, Raman et UV-visible. Nous completons des calculs de chimie quantique pour une interpretation et une analyse claire des resultats. Les bandes d'energie interdites HO-BV (HOMO-LUMO) nous renseignent sur la reactivite et certaines proprietes structurelles et physiques de la molecule. Nous utilisons la surface de potentiel electrostatique moleculaire et les descripteurs de reactivite globale et locale pour etudier la reactivite chimique de la molecule. Une etude d'orbite de liaison naturelle permet de determiner la stabilite de la molecule provenant des interactions d'hyperconjugation et de la delocalisation de la charge. Puisque la cearoine est utilisee comme antibiotique, nous completons des simulations d'amarrage moleculaire sur les proteines des bacteries de facon a etudier l'interaction ligand-proteine. [Traduit par la Redaction] Mots-cles: cearoine, etude conformationnelle, (spectroscopie) infrarouge par transformee de Fourier ou SIR-TF, (spectroscopie) Raman par transformee de Fourier ou SRaman-TF, (spectroscopie) UV-visible par TF ou SUV-TF., 1. Introduction Cearoin ((2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone) is a natural compound, that falls into the category of neoflavonoids (a class of polyphenolic compounds). Recently, for the first time Maurya et al. [1-2] extracted [...]

The article presents a case study of a 35-year-old male with a traumatic neuroma in the left cheek region, showcasing its pathogenesis and clinical manifestations. Topics discussed include the disorganized overgrowth of nerve fibers, Schwann cells, and scar tissue, and the treatment options involving selective microsurgical removal of irregular neural masses.

Cocrystallization is an attractive approach to improving the physicochemical properties of active pharmaceutical ingredients (APIs), which have great potential in drug development. Accordingly, there is a growing need to understand the physicochemical changes that occur upon co-crystallisation. This work focuses on the combined use of spectroscopy and density functional theory (DFT) calculations to understand the molecular structure, hydrogen bond interactions and physicochemical properties of a pharmaceutical cocrystal. Solid-state NMR (ssNMR) spectroscopy can provide detailed molecular structure information on pharmaceutical cocrystals and complexes. It is non-destructive and usually provides deep structural insights that complement well with vibrational spectroscopy. In this work, a cocrystal of an antibiotic drug, nitrofurantoin (NF), with 4-hydroxybenzoic acid (4HBA) is examined to understand the capability of multiple spectroscopic techniques such as infrared (IR), Raman and solid-state NMR spectroscopies, and to confirm the molecular structure and hydrogen bonding of cocrystal systems. The results of IR and Raman spectroscopy showed that for the cocrystal formation, NF and 4HBA molecules interact through N–H…O–H interactions between the imide N–H of nitrofurantoin and the phenolic –OH of 4-hydroxybenzoic acid, and these interactions are also confirmed by natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses. It is critical to understand whether a given cocrystal, upon conceiving a modified crystalline structure compared to that of its API, shows enhanced physical and chemical properties or not. Computationally, it is found that the NF–4HBA cocrystal shows softer (more reactive) behaviour in comparison to NF as its cocrystal, NF–4HBA, has a low band gap in comparison to the API, NF. These results demonstrate that the quantum chemical approach predicts accurately how to relate cocrystal with its physical and chemical properties. [ABSTRACT FROM AUTHOR]

Investigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drugs are helpful in understanding their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of the antibiotic drug nitrofurantoin (NF), after cocrystallisation with 3-aminobenzoic acid (3ABA) and to understand how those changes lead to variation of properties in the cocrystal NF–3ABA. NF–3ABA formation is explained by stabilization via the hydrogen-bond network between NF and 3ABA molecules. It is thoroughly characterized by IR, Raman and CP-MAS solid-state 13C NMR techniques, along with quantum chemical calculations. The results of IR, Raman, and 13C NMR analyses showed that imide N–H23 and C12=O of NF interact with the acid C=O and –OH groups in 3-ABA, respectively. Therefore the IR, Raman, and 13C NMR spectra verified the formation of N–H…O and O–H…O hydrogen bonds. To study hydrogen bonding interactions theoretically in NF–3ABA, two functionals B3LYP and wB97X-D have been used. A comparison is made between the results obtained by B3LYP and those predicted at the wB97X-D level. It is found that wB97X-D is best applied density functional theory (DFT) functional to describe the hydrogen bonding interactions. The strength and nature of hydrogen bonding in NF–3ABA have been analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. To validate the results obtained by QTAIM theory and to study the long-range forces, such as van der Waals interactions, the steric effects in NF–3ABA, the reduced density gradient (RDG) and the isosurface have been plotted using Multiwfn software. QTAIM and isosurface analysis suggested that the hydrogen bonding interactions present in NF–3ABA are moderate in nature. The calculated HOMO–LUMO energy gap shows that NF–3ABA is more active than NF and 3ABA. Chemical reactivity descriptors are calculated to understand the various aspects of pharmacological sciences. Chemical reactivity parameters show that NF–3ABA is softer and chemically more reactive than NF. The results suggest that cocrystals can be a feasible alternative for positively changing the targeted physicochemical properties of an active pharmaceutical ingredient (API). [ABSTRACT FROM AUTHOR]

Ampicillin 6[D (−) α-amino-phenyl-acetamido] penicillanic acid (AMP) is a β-lactam antibiotic that is active against both gram-positive and gram-negative. Due to industrial and biological importance of β-lactam antibiotics, an extensive quantum chemical study on AMP was carried out. The theoretical ground-state geometry and electronic structure of AMP are optimised by the DFT/B3LYP/6-311++G(d,p) method and compared with those of the crystal data. Four conformers have been found by potential energy surface scan. Among them, the geometry of the conformer-IV matches well with the experimental value, so we proceed with it. Natural bond orbital analysis has been used to analyse the stability of the molecule arising from hyperconjugative interactions and charge delocalisation. HOMO and LUMO have been plotted and analysed in order to describe the chemical reactivity of the molecule. MEP for these conformers shows that the negative potential is visualised over the O41 atom of C=O group of the molecule. Molecular docking studies show that the title molecule exhibits an antibacterial activity. The interpretation of diverse aspects of chemical bonding has been done by computing global and local reactivity descriptors. The variation of thermodynamic properties (such as C°p, m, S°m, H°m) with temperature has been studied theoretically. The present work will be helpful to systematically understand the structures and the electronic properties of AMP for studying the structure–activity relationship and to develop new drugs and their analytical methods. [ABSTRACT FROM PUBLISHER]