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81.
利用遗传算法,并结合线性回归和交叉验证方法,对一系列43个苯并呋喃/噻吩联二苯类PTP1B抑制剂作了二维定量构效关系的研究.计算得到了一组效果较好的定量构效关系模型.模型不仅具有好的回归能力,而且还具有很好的预测能力.同时,通过分析在遗传优化过程中参数在精华种群中所占的比例,还得到了可能对活性影响较大的成分.计算结果表明,分子的4个参数:lgP(分配系数)、Area(表面积)、MW(分子量)以及Dip(偶极距)是影响化合物活性的最重要的参数,这对抑制剂的设计和改造提供了指导. 相似文献
82.
Analytical HPLC methods for derivatized amylose chiral stationary phases were developed for the direct enantioseparation of substituted [1-(imidazo-1-yl)-1-phenylmethyl)] benzothiazolinone and benzoxazolinone derivatives with one stereogenic center. These analogues of fadrozole constitute new potent nonsteroidal inhibitors of aromatase (P450 arom.). The separations were made using normal phase methodology with mobile phase consisting of n-hexane-alcohol (ethanol, 1-propanol or 2-propanol) in various proportions, and a silica-based amylose tris-3,5-dimethylphenylcarbamate (Chiralpak AD), or tris-(S)-1-phenylethylcarbamate (Chiralpak AS). The effects of concentration of various aliphatic alcohols in the mobile phase were studied. Baseline separation (Rs > 1.5) was easily obtained in all cases, ethanol being often the more interesting modifier. The effects of structural features of the solutes along with the temperature of the column on the discrimination between the enantiomers were examined for different mobile phase compositions. 相似文献
83.
混合控制下腐蚀过程的电化学动力学参数测定 总被引:1,自引:0,他引:1
通过恒电量脉冲技术测定Q235碳钢在天然海水中腐蚀过程的电化学动力学参数. 分别利用不同极化幅度的恒电量瞬态响应分析获得极化电阻和Tafel斜率, 进而计算腐蚀电流icorr. 并对比了恒电量方法和考虑扩散影响的稳态极化曲线方法的测量结果. 结果表明, 采用恒电量强极化积分算法(CPSI)获得的Tafel斜率与极化曲线方法有很好的相关性. 同时, CPSI测定的阴极Tafel斜率符合氧还原反应的理论Tafel斜率值. 因此, 采用恒电量瞬态响应测量大大减小了浓差极化的影响, 有利于快速测定电荷传递和扩散传质混合控制下腐蚀过程的电化学动力学参数. 相似文献
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85.
Conductivity as a Sensor for Monitoring Relative Magnesium Corrosion Rates in Real‐time,in Serum‐containing Media under Cell Culture Conditions
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Kolade Ojo Tracy Hopkins Madhura Joshi Pravahan Salunke Guangqi Zhang Keaton Nahan Zhannping Zhang Daoli Zhao Sarah K. Pixley Vesselin Shanov William R. Heineman 《Electroanalysis》2016,28(12):3000-3008
Because controlling the corrosion rate of magnesium metal will be crucial to the success of biomedical implants containing pure magnesium or magnesium alloys, many ways have been sought to improve in vitro tests to analyze corrosion rates, and also to identify new methods of preparing or post‐processing magnesium. In this work, for an in vitro assay, we explored the use of a commercially available conductivity sensor to study magnesium corrosion under cell culture conditions that duplicate many physiologically appropriate parameters. With this sensor, we studied the corrosion of two previously untested magnesium single crystal samples that differed in surface treatments that could alter corrosion rates. The results show that the relative conductivity changes in (mS/cm) over the total time of immersion were proportional to the corrosion rates in (mm/y) and also to the total magnesium released, as detected by inductively coupled plasma mass spectrometry (ICP‐MS). 相似文献
86.
Katherine M. Byrd Chitra Subramanian Jacqueline Sanchez Hashim F. Motiwala Weiya Liu Prof. Mark S. Cohen Prof. Jeffrey Holzbeierlein Prof. Brian S. J. Blagg 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(20):6921-6931
Development of heat shock protein 90 (Hsp90) C‐terminal inhibitors has emerged as an exciting strategy for the treatment of cancer. Previous efforts have focused on modifications to the natural products novobiocin and coumermycin. Moreover, variations in both the sugar and amide moieties have been extensively studied, whereas replacements for the coumarin core have received less attention. Herein, 24 cores were synthesized with varying distances and angles between the sugar and amide moieties. Compounds that exhibited good anti‐proliferative activity against multiple cancer cell lines and Hsp90 inhibitory activity, were those that placed the sugar and amide moieties between 7.7 and 12.1 Å apart along with angles of 180°. 相似文献
87.
Karolina Chrabąszcz Dr. Andrzej Błauż Martyna Gruchała Marcin Wachulec Dr. Błażej Rychlik Prof. Damian Plażuk 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(20):6254-6262
Two series of the ferrocenyl and ruthenocenyl analogues of etoposide bearing 1,2,3-triazolyl or aminoalkyl linker were synthesized and evaluated for their cytotoxic properties, influence on the cell cycle, ability to induce tubulin polymerization, and inhibition of topoisomerase II activity. We found that the replacement of the etoposide carbohydrate moiety with a metallocenyl group led to organometallic conjugates exhibiting differentiated antiproliferative activity. Biological studies demonstrated that two ferrocenylalkylamino conjugates were notably more active than etoposide, with submicromolar or low-micromolar IC50 values towards SW620, etoposide-resistant SW620E, and methotrexate-resistant SW620M cancer cell lines. Moreover, the simplest ferrocenylmethylamino conjugate exerted dual inhibitory action against tubulin polymerization and topoisomerase II activity while other studied compounds affected only topoisomerase II activity. 相似文献
88.
Pinelopi Voulgari Dimitrios Alivertis Konstantinos Skobridis 《Helvetica chimica acta》2021,104(11):e2100066
Osimertinib, a third generation potent and specific EGFR inhibitor is an important drug against many forms of cancer. It was synthesized by an improved and highly efficient protocol, revisiting the classical synthetic process and modifying parameters, such as solvents, temperature, reagents, and reaction time. A cost-effective, environmentally friendly methodology for the synthesis of osimertinib was established, which gave shorter reaction times, saved labor by eliminating purification steps through column chromatography, and enhanced yields. Four of the seven steps in total, were proceeded quantitatively or almost quantitatively (ca. 98 %). This synthetic protocol provides a very high overall yield, up to 68 %. In addition, the entire approach enables the preparation of osimertinib analogues and could be extended in the synthesis of other structurally similar bioactive compounds. 相似文献
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90.
Xiao‐Lan Wei Rong Han Xiao Hu Li‐Hui Quan Chun‐Yu Liu Qi Chang Yong‐Hong Liao 《Biomedical chromatography : BMC》2013,27(5):636-640
Six esterase inhibitors, namely EDTA·2Na+, NaF, phenylmethanesulfonyl fluoride, dichlorvos, bis‐nitrophenyl phosphate (BNPP) and thenoyltrifluoroacetone, and the mixture of NaF and BNPP, were evaluated for the stabilization of labile benzoate containing zeylenone in rat plasma. The mixture appeared to exhibit the most effectively stabilizing effect with the degraded content of zeylenone decreasing from >60% (in the absence of inhibitors) to <6%. Following the stabilization by the addition of NaF (5 mm ) and BNPP (5 mm ), the analytes in rat plasma were acidified by formic acid and extracted into ethyl acetate at 0°C. After chromatographic separation, the detection of zeylenone was performed on a 3200 Q‐Trap with positive ion electrospray mode, monitoring the ion transition m/z 383.2 → 105.0. The method was validated over the range from 2.68 to 1340 ng/mL with inter‐ and intra‐run precision for the quality control samples being less than 6.8%. The assay accuracy was within 100 ± 7.0%. The validated method was successfully applied to a pharmacokinetic study in rats after the intratracheal administration of zeylenone in free drug or polymeric micellar solutions. The results showed that the pulmonary absorption of zeylenone loaded in micelles was significantly retarded compared with that of free drug solutions. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献