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61.
Pabitra Kumar Kalita Susanta Kumar Borthakur Runumi Das Chandan Jyoti Choudhury 《合成通讯》2013,43(21):2444-2453
This paper describes a general method for the synthesis of homoallylic alcohols and amines by nucleophilic addition reaction of allyltributylstannane to carbonyl compounds and aldimines where iodine acts as a catalyst in H2O/acetic acid (1:1) medium. Only 10 mol% of I2 is required for various organic transformations. By using this process, various homoallylic alcohols and amines are produced in good to excellent yields. 相似文献
62.
Chandan Sahu Kaushik Sen Srimanta Pakhira Bhaskar Mondal Abhijit K. Das 《Journal of computational chemistry》2013,34(22):1907-1916
The binding properties of a series of benzenesulfonamide inhibitors (4‐substituted‐ureido‐benzenesulfonamides, UBSAs) of human carbonic anhydrase II (hCA II) enzyme with active site residues have been studied using a hybrid quantum mechanical/molecular mechanical (QM/MM) model. To account for the important docking interactions between the UBSAs ligand and hCA II enzyme, a molecular docking program AutoDock Vina is used. The molecular docking results obtained by AutoDock Vina revealed that the docked conformer has root mean square deviation value less than 1.50 Å compared to X‐ray crystal structures. The inhibitory activity of UBSA ligands against hCA II is found to be in good agreement with the experimental results. The thermodynamic parameters for inhibitor binding show that hydrogen bonding, hydrophilic, and hydrophobic interactions play a major role in explaining the diverse inhibitory range of these derivatives. Additionally, natural bond orbital analysis is performed to characterize the ligand–metal charge transfer stability. The insights gained from this study have great potential to design new hCA‐II inhibitor, 4‐[3‐(1‐p‐Tolyl‐4‐trifluoromethyl‐1H‐pyrazol‐3‐yl)‐ureido]‐benzenesulfonamide, which belongs to the family of UBSA inhibitors and shows similar type of inhibitor potency with hCA II. This work also reveals that a QM/MM model and molecular docking method are computationally feasible and accurate for studying substrate–protein inhibition. © 2013 Wiley Periodicals, Inc. 相似文献
63.
Novel epoxy-based polymer 2-bearing activated azo dye, 4-(4-sulphophenylazo)-N,N-dimethylaniline (methyl orange), moieties were synthesised by post-azo-coupling reaction of poly(hydroxy ether amine) 1 and investigated sensory responses towards amines. The reversible protonation–deprotonation chemistry of activated azobenzene moiety makes it of potential use as a colorimetric indicator for amines. 相似文献
64.
Structure, frequencies, H–H stretching frequency shifts, interaction energy, depth of the potential well and dissociation energy of the light cation–dihydrogen (M+–H2, where M = Li, Na, B, and Al) van der Waals complexes have been studied in detail using dispersion corrected double-hybrid and gradient-corrected density functional methods in conjunction with correlation consistent valence triple-ζ basis set. Equilibrium bond distance and dissociation energy agree very well with the experimental and theoretical values wherever available. The dissociation energies of Li+–H2, B+–H2, Na+–H2, and Al+–H2 van der Waals complexes calculated from the potential energy curves at mPW2PLYP-D/cc-pVTZ level are 4.83, 3.68, 2.42, and 1.25 kcal/mol, respectively, at a distances of 1.95, 2.25, 2.40, and 2.95 Å. Among all these complexes, Al+–H2 complex is comparatively less stable, as their dissociation energy as well as depth of the potential well are smaller compared to others complexes. The symmetry-adapted perturbation theory (SAPT) has been applied to quantify the nature of interactions. The SAPT results show that the contribution of dispersion and induction are significant, although electrostatic dominates. 相似文献
65.
Ambuj Gupta Jaykumar Bhasarkar Mohammed Rehaan Chandan Aabid Hussain Shaik Bandaru Kiran 《Journal of Macromolecular Science: Physics》2020,59(11):713-730
AbstractThe research described here probed the thermodynamics and kinetics of Vitamin B12 release from two types of polymeric gel scaffolds for targeted drug delivery applications. The polymeric gel scaffolds were successfully prepared from sodium alginate and polyvinyl acetate (PVA) using crosslinking and casting mechanisms, respectively. Vitamin B12 was effectively blended into the polymeric gel scaffolds during their synthesis processes. The release of Vitamin B12 from the polymeric gel scaffolds was characterized by immersing the scaffolds in a brine solution at various temperatures (25?°C, 32?°C and 37?°C) and, simultaneously, the transient concentrations were measured using a UV visible spectrophotometer. The sodium alginate gel scaffolds exhibited a more rapid release of Vitamin B12 as compared to the PVA gel scaffolds. The Vitamin B12 release kinetics from the alginate and PVA scaffolds were characterized by fitting the experimental data with various diffusion kinetic models. The Vitamin B12 release from the alginate gel scaffolds followed the Peppas-Sahlin model, whereas releases from the PVA gel scaffolds were fitted to the Hopfenberg model. The diffusion coefficients for the alginate scaffolds with respect to the three temperatures were found to be 15.72?m2/s, 17.17?m2/s and 18.58?m2/s respectively whereas the diffusion coefficients for the PVA scaffolds with respect to the three temperatures were found to be 0.23?m2/s, 0.29?m2/s and 0.32?m2/s respectively. The activation energies (Ea) for the two types of polymeric scaffolds were calculated using the Stannett equation and found to be 10.38?kJ.mol?1 and 20.47?kJ.mol?1 for the alginate and PVA scaffolds, respectively, for all three temperatures. 相似文献
66.
As the world desperately searches for ways to treat the coronavirus disease 2019 (COVID-19) pandemic, a growing number of people are turning to herbal remedies. The Artemisia species, such as A. annua and A. afra, in particular, exhibit positive effects against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection and COVID-19 related symptoms. A. annua is a source of artemisinin, which is active against malaria, and also exhibits potential for other diseases. This has increased interest in artemisinin’s potential for drug repurposing. Artemisinin-based combination therapies, so-called ACTs, have already been recognized as first-line treatments against malaria. Artemisia extract, as well as ACTs, have demonstrated inhibition of SARS-CoV-2. Artemisinin and its derivatives have also shown anti-inflammatory effects, including inhibition of interleukin-6 (IL-6) that plays a key role in the development of severe COVID-19. There is now sufficient evidence in the literature to suggest the effectiveness of Artemisia, its constituents and/or artemisinin derivatives, to fight against the SARS-CoV-2 infection by inhibiting its invasion, and replication, as well as reducing oxidative stress and inflammation, and mitigating lung damage. 相似文献
67.
Transition Metal Chemistry - Dinuclear copper(II) complex [Cu2(L)2(μ2-1,1-N3)2(N3)2] (1) with double μ1,1-azido bridges and polynuclear nickel(II) complex... 相似文献
68.
A class of hierarchical neural network models introduced by Dotsenko for the storage and associative recall of strongly correlated memories is studied analytically and numerically. In these models, patterns stored in higher levels of the hierarchy represent generalized categories and those stored in lower levels describe finer details. We first show that the models originally proposed by Dotsenko have a serious flaw: they are not able to detect or correct errors in categorization which may be present in the input. We then describe three different models which attempt to overcome this shortcoming of the original models. In the first model, the interaction between different levels of the hierarchy has the form of an external field conjugate to memories stored in the lower level. In the second model, a three-spin interaction term is included in addition to the usual binary interactions of the Hopfield type. The third model makes use of a time delay mechanism to induce, if necessary, transitions between memory states and their complements. Detailed analytical and numerical studies of the performance of these models are presented. Our analysis shows that all three models are able to detect and also to correct in varying degrees any error in categorization that may be present in the input pattern. 相似文献
69.
70.
Chandan Kumar Mondal 《International journal of quantum chemistry》2008,108(1):15-24
In this article the dynamics of photodetachment from closed shell anion in the presence of two color (bichromatic) laser field have been explored in the context of polar environmental situation. The electronic states of halide ions are modeled by a one dimensional Hamiltonian with a potential V(x) = ?V0e. The two parameters V0 and σ are fixed by requiring V(x) to reproduce the experimentally observed ground state ionization energy of the halide ion concerned. The potential so generated are shown to support only one bound state. The time‐dependent Fourier grid Hamiltonian method is used to follow the detachment dynamics with fairly high intensities of light. The environmental effects on the dynamics are sought to be modeled by two ways i) allowing the well depth (V0) to fluctuate randomly V0(t) = V0[1+ΔVR(t)]; R(t) randomly fluctuates between +1 and ?1 with time, when ΔV (strength of fluctuation) is fixed and ii) in the presence of perturbation produced by a neighboring solvent dipole, which changes the effective potential. The detachment rate constant is studied as a function of important system parameters of the used light field. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 相似文献