University of Mysore
University of Mysore - Digital Repository of Research, Innovation and Scholarship (ePrints@UoM)Not a member yet
10042 research outputs found
Sort by
Trace-level quantification of NDMA in levosulpuride active pharmaceutical ingredient and tablet formulation Using UFLC-MS/MS
No full textNitrosamine impurities identified in several pharmaceuticals during recent times has raised concerns leading to product recalls worldwide and necessitating sensitive liquid and gas chromatographic methods for trace level detection of nitrosamine impurities. This study developed and validated a ultra-fast liquid chromatography-tandem mass spectrometry (UFLC-MS/MS) method for the quantification of NDMA in Levosulpuride drug substance and tablet formulation. Current method utilizes a triple quadrupole analyzer, atmospheric pressure chemical ionization (APCI) ionization source and multiple reaction monitoring (MRM) scan mode for the analysis. Chromatographic separation was achieved on a Gemini NX-C18 column (150 × 4.6 mm, 3 µm) maintained at 40 °C. The mobile phase consisted of a binary gradient of solvent A (0.1 % formic acid in water) and solvent B (methanol), with a total run time of 18 minutes. Current method achieved excellent linearity, recovery, precision, and sensitivity. Greenness of the developed method was evaluated using the GAPI, AGREE, and AES metrics. Current method is sensitive and selective for NDMA in levosulpuride drug substance and tablet formulations and can be employed for routine quality control analysis in pharmaceutical industry
Optical limiting and third-order nonlinear optical properties of thiazole-based chalcone derivative: Insights from experimental and theoretical approaches
No full textThe current study delves into exploring the linear and nonlinear optical properties of (E)-3-(4-methylthiazole-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one (MNP) through a combined approach of theoretical predictions and experimental observations. By employing single crystal X-ray diffraction analysis, the MNP's crystal structure has been confirmed, establishing its categorization as triclinic with the P-1 space group. The grown crystal was characterized through UV–Vis studies, photoluminescence studies, and thermal analysis. The absorption spectrum of MNP was examined using UV–Vis analysis in various solvents, revealing a strong absorption peak between 335 and 357 nm, suggesting its suitability for UV-based optoelectronic applications also the MNP exhibits good nonlinear optical (NLO) responses, including αCT, βCT, and γCT values, across different solvent environments. The examination of MNP's third-order nonlinear optical properties and its optical limiting behavior was conducted using the Z-scan technique with a continuous wave (CW) laser at 532 nm. The results revealed substantial χ(3) values of 3.01×10−6 esu, and an optical limiting threshold observed at 4.213×103 Wcm−2. The experimental results were corroborated by theoretical calculations derived from density functional theory (DFT). DFT calculations were used to explore MNP's electronic structure and charge distribution, utilizing FMO, MEP, and NBO analysis. Furthermore, the time-dependent Hartree-Fock (TDHF) method was employed to compute the static and dynamic linear polarizability (α) along with the first and second hyperpolarizability (β and γ) of MNP. Notably, the first hyperpolarizability exceeded the urea standard by 91.03 times at a wavelength of 532 nm, and the computed second-order hyperpolarizability value of 0.42×10−32esu. closely matches the experimental observations in DMSO solvent (0.25×10−31esu). Overall, the findings of these studies indicate that the synthesized chalcone derivative material holds potential for optoelectronic applications
Afghanistan’s Constitutional Journey: Hazards of Adopting Foreign Models
Get PDFSince its independence in 1919, Afghanistan has witnessed a turbulent constitutional history marked by transitions from monarchy to republic, communism to theocracy, and dictatorship to democracy, reflecting a recurring pattern of change and instability. This paper delves into the recurring question of why Afghanistan’s constitutions have failed to bring stability and prosperity to the nation despite numerous attempts. The study pinpoints three main factors for the failure: the lack of Constitutionalism, flaws in the drafting process, and an excessive dependence on foreign models. Firstly, the issue of Constitutionalism is apparent as these constitutions often function symbolically, much like horoscopes, rather than as effective guiding documents for governance. Secondly, there is a failure in the drafting process, characterized by a lack of proper mechanisms and the exclusion of crucial stakeholders, such as women, minorities, NGOs, and academicians. This exclusion has given way to power-hungry individuals and warlords dominating the process, resulting in difficulties in addressing core issues like judicial review, constitutional court, government structure, the role of religion, individual freedoms, and power distribution. The third factor is the overreliance on the Soviet, Western and American models, which fueled the constitutional failures in the country. This research highlights the crucial role of constitutional law in shaping Afghanistan’s future by addressing distribution of power, protecting fundamental freedoms and human rights, encouraging economic activities, maintaining rule of law and establishing stability. The existing study employs a doctrinal research method, utilising primary and secondary data to support its findings
Synergistic impacts of novel tantalum doping in BiVO4 for effective photocatalytic applications, antimicrobial activity, and antioxidant aspect
No full textThis paper reports the production of pure and Ta-doped (1 %, 2 %, 3 %, and 4 %) BiVO4 nanoparticles (NPs) for MB dye degradation. UV–Vis, FTIR, SEM, PL, and XRD techniques were used to analyze the samples. Photocatalysts (BiVO4, Ta-doped BiVO4) NPs have been used to study the photocatalytic activity of these materials for the degradation of methylene blue (MB) in response to visible light. The band gap reduction from 2.7 to 1.98 eV and the photogeneration of electron-hole pairs have also been demonstrated by UV–visible and PL spectroscopy. According to FTIR spectroscopy analysis, Bismuth, Tantalum, Vanadium, Oxygen, and Carbon are all present in the synthesized material. As the dopant concentration rises, the XRD data show that the crystallite size decreases. The crystallite size of the optimal (4 % Ta-doped BiVO4) is 23 nm, whereas the crystallite size of the 2 % Ta-doped BiVO4 is 39 nm. The SEM image shows that particle size reduces when dopant concentration rises. In comparison to previous synthesized materials, the 4 % Ta-doped BiVO4 NPs have a smaller band gap, crystalline size, and recombination rate. Therefore, using the co-precipitation process, 4 % Ta-doped BiVO4 NPs degrade the MB dye (86 %) in 120 min, making them an ideal material. The findings of this study will be applied to wastewater treatment
An efficient synthesis of mono-, di-, and tri-substituted 1,3-thiazoles employing functionalized thioamides as thiocarbonyl precursors
No full textHerein, we report an efficient strategy to synthesize functionalized 1,3-thiazoles using alkyl 2-amino-2-thioxoacetates. Thioamides, the synthetic precursors, react effortlessly with electrophilic reagents and are transformed into a series of phenyl-, methyl-, and acyl-substituted thiazoles with high functionalization at the 2nd position through sequential C–S/C–N bond formation. Rapid reaction times under metal-free mild conditions is a noteworthy feature of the reported protocol. Given the intriguing biological significance of the synthesized molecules, we further performed a comprehensive evaluation of their potency against the SARS-CoV-2 receptor (PDB ID: 7mc6) using a molecular docking approach, with binding scores ranging from −4.3 to −8.2 kcal mol−1
Navigating AI and chatbot applications in education and research: a holistic approach
No full textPurpose – This study aimed to identify factors influencing AI/chatbot usage in education and research, and to
evaluate the extent of the impact of these factors.
Design/methodology/approach – This study used a mixed approach of qualitative and quantitative
methods. It is based on both primary and secondary data. The primary data were collected through an online
survey. In total, 177 responses from teachers were included in this study. The collected data were analyzed
using a statistical package for the social sciences.
Findings – The study revealed that the significant factors influencing the perception of the academic and
research community toward the adoption of AI/interactive tools, such as Chatbots/ChatGpt for education and
research, are challenges, benefits, awareness, opportunities, risks, sustainability and ethical considerations.
Practical implications – This study highlighted the importance of resolving challenges and enhancing
awareness and benefits while carefully mitigating risks and ethical concerns in the integration of technolog
A new Thiadiazole-triazine derivative: Structural investigation, DFT studies, ADME-T analysis and SARS-CoV-2 activity by docking simulation
No full textThe present work involves the synthesis of thiadiazole-triazine derivative 7-[2-(4-bromophenyl)ethenyl]-3‑tert‑butyl‑4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (TCA3) and spectroscopic characterization is done using NMR and X-ray diffraction techniques. The single crystal X-ray diffraction study unravels the 3D structure of the compound TCA3. The compound crystallizes in the monoclinic crystal system with the space group P21/c. The crystal structure analysis revealed that various C[sbnd]H…O, C[sbnd]H…N, and C[sbnd]H…Br interactions are responsible for crystal packing. Furthermore, Hirshfeld surface analysis has been performed to visualize and analyze the intermolecular interactions observed in the crystal structure. Energy framework analysis was used to explore the molecular architecture in the crystal, and to calculate the molecular interaction energies of the compound TCA3. DFT calculations have also been carried out to explore the various physicochemical properties of the compound like HOMO-LUMO energy gap of the molecule, reactive sites present in the molecule using MEP analysis. The energy gap of the molecule is found to be 4.592 eV. Also, to know the strength and nature of intramolecular interaction energy using RDG analysis. Finally, the potential inhibitory activity of the titled compounds and their drug-likeness are demonstrated by ADME-T calculations. Further, The structure-activity relationships established through molecular docking studies showed that the compound TCA3 strongly binds to the receptors Mpro (-8.2 Kcal/mol) which confirm its inhibition activity against COVID-19
LC-MS/MS characterization of pirtobrutinib impurities and product degradation: stability studies
No full textThis study examined the fragmentation, degradation pathways and DPs of pirtobrutinib, which have not been previously reported in the literature. The main goal of the current work is to develop, validate, and characterize forced degradation products using LC-MS/MS. An isocratic HPLC methodology was developed for the quantitative measurement of pirtobrutinib at a λmax of 219 nm. The procedure used was straightforward, well defined, proven, and selective. The samples were subjected to isocratic elution using an Agilent Eclipse C18 column (150 × 4.6 mm, 3.5 μ). The mobile phase was supplied at a flow rate of 1.0 mL per minute in a 30 : 70 v/v ratio, containing 0.1% formic acid and acetonitrile. A linear response was observed within the 0.0-150 μg mL−1 concentration range. It was found that the limits of quantitation and detection for pirtobrutinib were 0.1 and 0.3, respectively. The method was assessed for system suitability, linearity, precision, accuracy, and robustness in accordance with standard ICH guidelines. It was found that the results were within acceptable limits. A variety of stress conditions, such as acids, alkalis, hydrolysis, oxidation, reduction as well as photo- and thermal degradations, were applied to the drug to test the method's efficiency and stability. Acidic, alkaline, peroxide, and reduction conditions showed significant degradation. Degradation products produced during the forced degradation studies were analyzed and characterized using mass spectrometry (MS/MS). Thus, the proposed method can also be used for the quantitation of pirtobrutinib in the presence of its degradation products. © 2024 The Royal Society of Chemistry
Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13
No full textThe etoxazole metabolite R13, systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C21H21F2NO2), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998. The structure of R13 features a central oxazole ring with attached 2,6-difluorophenyl and 4-t-butyl-2-ethoxy-phenyl moieties. The overall conformation gives dihedral angles between these rings and the oxazole of 24.91 (5)◦ (with difluorophenyl) and 15.30 (6)◦ (with tbutyl-ethoxyphenyl), indicating an overall deviation from planarity. Additionally, torsion angles of the ethoxy and t-butyl groups define the orientation of these substituents relative to their benzene ring. In the crystal packing, no significant hydrogen bonds are present, but a Hirshfeld surface analysis highlights weak intermolecular contacts leading to π–π-stacked dimers linked by weak C—H· · ·N contacts. The packing analysis confirms that most intermolecular interactions involve hydrogen atoms. © 2024 International Union of Crystallography. All rights reserved
Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures
No full textThe electrical and vibrational properties of Trimipraminium maleate (TPM) are reported experimentally and theoretically. Vibrational spectra were recorded, and theoretical wavenumbers were determined and assigned using potential energy distribution. The intra-molecular hydrogen bonding O–H⋯O interaction in maleate is reflected by Hirshfeld surfaces. A small energy gap explains a possible charge transfer via N–H⋯O intermolecular interaction. MD simulations studies were carried out for the TPM at varying temperatures 300, 310, 320, and 330K in three different solvents (water, DMSO, and methanol). Non-covalent interactions are implied from the QTAIM analysis