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51.
Attar Kubaib N. Nadeem Afroze Predhanekar Mohamed Imran Prabu Natarajan Devipriya Balu Anjum Ansari 《International journal of quantum chemistry》2024,124(3):e27330
The study is focused on examining 2,5-Substituted 4-Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV-Visible data was investigated and compared with the calculated energy and oscillator strength using the TD-DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein-ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities. 相似文献
52.
M. Kazemipour M. Ansari A. Mohammadi H. Beitollahi R. Ahmadi 《Journal of Analytical Chemistry》2009,64(1):65-70
The antihypertensive drug amlodipine has been characterized voltammetrically in a carbon paste electrode by means of anodic stripping voltammetry. An adsorptive stripping method in a carbon paste electrode for trace determination of amlodipine has been described. Cyclic voltammetric studies indicated the oxidation of amlodipine besylate at the electrode surface through a single two-electron irreversible step fundamentally controlled by adsorption. A study of the variation in the peak current with solution variables such as pH, ionic strength, concentration of amlodipine, possible interference, and instrumental variables, such as preconcentration time and accumulation potential, has resulted in the optimization of the oxidation signal for analytical purposes. By anodic adsorptive anodic stripping voltammetry, the calibration plot was linear in the range 9.9 × 10?9 ? 1.4 × 10?7 M with a detection limit of 2 × 10?10 M in a carbon paste electrode at pH 11.0. The procedure was successfully applied to the assay of amlodipine besylate in some commercial products in the market (Amlopres®, Amlodipine, and Norvasc®). The percentage recoveries were in agreement with those obtained by the reference method. 相似文献
53.
Ab initio Car-Parinnello molecular dynamics is used to simulate the structure and the dynamics of 1-butyl-3-methylimidazolium iodide ([bmim]I) ionic liquid at 300 K. Site-site pair correlation functions reveal that the anion has a strong interaction with any three C-H's of the imidazolium ring. The ring bends over and wraps around the anion such that the two nitrogen atoms take a distance to the anion. Electron donating butyl group contributes the electronic polarization in addition to geometrical (out-of-plane) polarization of the ring due to the liquid environment. This facilitates bending of the ring along the axis passing through nitrogen atoms. The average bending angle depends largely on the alkyl chain length and slightly on the anion type. Redistribution of electron density over the ring caused by the electron donating alkyl group provides additional independent evidence to the instability of lattice structure, hence the low melting point of the ionic liquid. Simulated viscosity and diffusion coefficients of [bmim]I are in quite agreement with the experiments. 相似文献
54.
Qamrul Hasan Ansari Mahboubeh Rezaie Jafar Zafarani 《Journal of Global Optimization》2012,53(2):271-284
In this paper, we consider different kinds of generalized vector variational-like inequality problems and a vector optimization problem. We establish some relationships between the solutions of generalized Minty vector variational-like inequality problem and an efficient solution of a vector optimization problem. We define a perturbed generalized Stampacchia vector variational-like inequality problem and discuss its relation with generalized weak Minty vector variational-like inequality problem. We establish some existence results for solutions of our generalized vector variational-like inequality problems. 相似文献
55.
Eugenol, the major constituent of clove oil, has been widely used for its anesthetic and analgesic action in dentistry. Eugenol exhibits pharmacological effects on almost all systems and our aim is to review the research work that has identified these pharmacological actions. Eugenol possesses significant antioxidant, anti-inflammatory and cardiovascular properties, in addition to analgesic and local anesthetic activity. The metabolism and pharmacokinetics of the compound in humans have been studied. Eugenol has also been used as a penetration enhancer. The compound is a very promising candidate for versatile applications, and the design of new drugs based on the pharmacological effects of eugenol could be beneficial. 相似文献
56.
Intikhab A. Ansari 《Physica C: Superconductivity and its Applications》2010,470(22):2078
Here, I present the reply to the comments from Mamedov regarding numerical solution of Bloch–Gruneisen function to determine the contribution of electron–phonon interaction in polycrystalline superconductor. Reply to the comments from Mamedov is discussed one by one. 相似文献
57.
58.
Influence of radiation on unsteady hydromagnetic natural convection transient flow near an impulsively moving vertical flat
plate with ramped wall temperature in a porous medium is studied. Exact solution of momentum and energy equations, under Boussinesq
approximation, is obtained in closed form by Laplace transform technique. The variations in fluid velocity and temperature
are shown graphically whereas numerical values of skin friction and Nusselt number are presented in tabular form. 相似文献
59.
Multimode generalization of Schrödinger cat states of light is discussed. Two-mode Schrödinger cat states are considered as an example. Squeezing in even and odd coherent states of a two-mode field is studied. 相似文献
60.