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11.
Non-small cell lung cancer (NSCLC) is a lethal non-immunogenic malignancy and proto-oncogene ROS-1 tyrosine kinase is one of its clinically relevant oncogenic markers. The ROS-1 inhibitor, crizotinib, demonstrated resistance due to the Gly2032Arg mutation. To curtail this resistance, researchers developed lorlatinib against the mutated kinase. In the present study, a receptor-ligand pharmacophore model exploiting the key features of lorlatinib binding with ROS-1 was exploited to identify inhibitors against the wild-type (WT) and the mutant (MT) kinase domain. The developed model was utilized to virtually screen the TimTec flavonoids database and the retrieved drug-like hits were subjected for docking with the WT and MT ROS-1 kinase. A total of 10 flavonoids displayed higher docking scores than lorlatinib. Subsequent molecular dynamics simulations of the acquired flavonoids with WT and MT ROS-1 revealed no steric clashes with the Arg2032 (MT ROS-1). The binding free energy calculations computed via molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) demonstrated one flavonoid (Hit) with better energy than lorlatinib in binding with WT and MT ROS-1. The Hit compound was observed to bind in the ROS-1 selectivity pocket comprised of residues from the β-3 sheet and DFG-motif. The identified Hit from this investigation could act as a potent WT and MT ROS-1 inhibitor. 相似文献
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Vikas Verma Kuldeep Singh Ashok Kumar Devinder Kumar 《Journal of Thermal Analysis and Calorimetry》2013,112(1):339-344
The use of unconventional synthesis methods in the formation of CaO·2Al2O3 (CA2) is justified because it reduces the formation temperature of the compound. CA2 is formed by classical method at temperatures above 1,400 °C. The polymeric precursor method allows a significant temperature decrease in CA2 synthesis reaching temperatures of 1,000 °C. This paper deals with CA2 synthesis by “citrate” method which is often presented as Pechini method, starting from a mixture of citric acid, ethylene glycol and calcium, and aluminum nitrates. A method based on the formation of a polymeric precursor was also used, starting from a mixture of acrylic acid and nitrates of calcium and aluminum. The results showed a net difference in favor of samples obtained from acrylic acid, which by annealing at 800 °C for 1 h, contain pure CA2. The samples obtained from citric acid, after annealing at 800 °C are amorphous. After annealing at 900 °C in all samples CA2 is single phase. 相似文献
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Epoxides are converted regioselectively to corresponding higher substituted alcohols with greater yields using diphosphorus tetraiodide (P2I4) as a reducing agent and a catalytic amount of tetraethylammonium bromide at room temperature. 相似文献
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A simple, efficient, and ecofriendly procedure has been developed for the synthesis of quinoline and its derivatives in a one-pot reaction of aniline with crotonaldehyde or methyl vinyl ketone using phosphomolybdic acid as solid acid catalyst in miceller media. The catalyst was easily recycled and reused. 相似文献
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Vikas N. Telvekar 《合成通讯》2013,43(21):2827-2829
tert‐Butyl hypochlorite and tert‐butyl hypobromide react with aldoximes and convert them into hydroximinoyl chloride and bromide, respectively; however, under the same reaction conditions, tert‐butyl hypoiodite deoximates aldoximes and ketoximes to give corresponding aldehydes and ketones in high yield (>94%) in a short reaction time (~20 min). 相似文献
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Raunak Tamrakar Vikas Dubey N. Kumar Swamy Ratnesh Tiwari S. V. N. Pammi P. V. Ramakrishna 《Research on Chemical Intermediates》2013,39(8):3919-3923
The present paper reports thermoluminescence (TL) glow curves of Eu3+-doped Y2O3 phosphor with different ultraviolet (UV) exposure times. The glow peak shows second-order kinetics of Eu3+-doped Y2O3, and corresponding kinetic parameters were evaluated using the peak shape method. Calculations of trap depth were carried out using different methods. The kinetics order, activation energy, and frequency factor were calculated. The recorded glow curve shifts towards higher intensity with longer UV exposure. The heating rate used for recording TL was 3.0 °C s?1. Particle size and structure were verified by X-ray diffraction (XRD) pattern and morphology by scanning electron microscopy (SEM) imaging. 相似文献
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A. Sudheer Kumar Vikas D. Ghule S. Subrahmanyam Prof. Dr. Akhila K. Sahoo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(2):509-518
Various thermally stable energetic polynitro‐aryl‐1,2,3‐triazoles have been synthesized through Cu‐catalyzed [3+2] cycloaddition reactions between their corresponding azides and alkynes, followed by nitration. These compounds were characterized by analytical and spectroscopic methods and the solid‐state structures of most of these compounds have been determined by using X‐ray diffraction techniques. Most of the polynitro‐bearing triazole derivatives decomposed within the range 142–319 °C and their heats of formation and crystal densities were determined from computational studies. By using the Kamlet–Jacobs empirical relation, their detonation velocities and pressures were calculated from their heats of formation and crystal densities. Most of these newly synthesized compounds exhibited high positive heats of formation, good thermal stabilities, reasonable densities, and acceptable detonation properties that were comparable to those of TNT. 相似文献
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