共查询到20条相似文献,搜索用时 140 毫秒
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分子识别在分析化学中的应用 总被引:2,自引:0,他引:2
本文概述了分子模板理论的产生和发展,总结了分子模板技术在分析化学领域中的应用和发展趋势,同时对分子印渍技术的理论进行概述,并指出分子印渍技术在分析化学领域中的应用和发展情况,阐述了分子模板和分子印渍技在分子识别分析方面的应用前景,其将为各种物质的超微量分析提供更加讯捷,准确,方便的分析方法。 相似文献
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分子调控的概念及其意义 总被引:1,自引:0,他引:1
在分子识别的基础之上提出了分子调控的新概念,指出分子调控是外界因素对分子某些性质的指令性干预,是超分子体系所持有的功能,通过这种调控作用,可以有意识、有目的地控制分子的行为,并列举若干实例加以说明。 相似文献
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一种新颖分子振荡元件的核磁共振研究 总被引:2,自引:1,他引:2
一种新颖分子振荡元件的核磁共振研究孙小强,何明阳,扬扬,孟启,何光裕(江苏石油化工学院应用化学系,常州,213016)关键词分子元件;核磁共振;超分子利用超分子自我识别、自我组装原理,在分子水平上研制、开发具有调控功能的分子元件已成为当前科研工作的前... 相似文献
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气相色谱中的超分子化学问题:Ⅰ.气相色谱与超分子化学的关系 总被引:1,自引:3,他引:1
超分子化学是有关超分子体系结构和功能的化学,超分子体系是由多个分子作用联系起来的实体,分子识别是形成超分本系的基本特征,本文从分子识别的角度,探讨了气相色谱学中超分子化学问题,并详细地评述了冠醚、液晶、环表固定液的分子识别机理的研究状况,最后,作者们大致展望了色谱研究超分子问题的前景,并且认为在多人工作基础上会产生一门新科学-超分子色谱学。 相似文献
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评述了液晶态分子在分析化学中的应用进展,包括其超分子的分子识别作用,液晶在色谱,光谱探针,核磁共振谱等分析化学领域中的应用。 相似文献
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Md Rifat Hasan Ahad Amer Alsaiari Burhan Zain Fakhurji Mohammad Habibur Rahman Molla Amer H. Asseri Md Afsar Ahmed Sumon Moon Nyeo Park Foysal Ahammad Bonglee Kim 《Molecules (Basel, Switzerland)》2022,27(13)
The conventional drug discovery approach is an expensive and time-consuming process, but its limitations have been overcome with the help of mathematical modeling and computational drug design approaches. Previously, finding a small molecular candidate as a drug against a disease was very costly and required a long time to screen a compound against a specific target. The development of novel targets and small molecular candidates against different diseases including emerging and reemerging diseases remains a major concern and necessitates the development of novel therapeutic targets as well as drug candidates as early as possible. In this regard, computational and mathematical modeling approaches for drug development are advantageous due to their fastest predictive ability and cost-effectiveness features. Computer-aided drug design (CADD) techniques utilize different computer programs as well as mathematics formulas to comprehend the interaction of a target and drugs. Traditional methods to determine small-molecule candidates as a drug have several limitations, but CADD utilizes novel methods that require little time and accurately predict a compound against a specific disease with minimal cost. Therefore, this review aims to provide a brief insight into the mathematical modeling and computational approaches for identifying a novel target and small molecular candidates for curing a specific disease. The comprehensive review mainly focuses on biological target prediction, structure-based and ligand-based drug design methods, molecular docking, virtual screening, pharmacophore modeling, quantitative structure–activity relationship (QSAR) models, molecular dynamics simulation, and MM-GBSA/MM-PBSA approaches along with valuable database resources and tools for identifying novel targets and therapeutics against a disease. This review will help researchers in a way that may open the road for the development of effective drugs and preventative measures against a disease in the future as early as possible. 相似文献
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Rahul D. Jawarkar Praveen Sharma Neetesh Jain Ajaykumar Gandhi Nobendu Mukerjee Aamal A. Al-Mutairi Magdi E. A. Zaki Sami A. Al-Hussain Abdul Samad Vijay H. Masand Arabinda Ghosh Ravindra L. Bakal 《Molecules (Basel, Switzerland)》2022,27(15)
ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly predict anticancer activity on query compounds. Double cross validation assigns an upward plunge to the genetic algorithm–multi linear regression (GA-MLR) based on robust univariate and multivariate QSAR models with high statistical performance reflected in various parameters like, fitting parameters; R2 = 0.69–0.87, F = 403.46–292.11, etc., internal validation parameters; Q2LOO = 0.69–0.86, Q2LMO = 0.69–0.86, CCCcv = 0.82–0.93, etc., or external validation parameters Q2F1 = 0.64–0.82, Q2F2 = 0.63–0.82, Q2F3 = 0.65–0.81, R2ext = 0.65–0.83 including RMSEtr < RMSEcv. The present QSAR evaluation successfully identified certain distinct structural features responsible for ALK TK inhibitory potency, such as planar Nitrogen within four bonds from the Nitrogen atom, Fluorine atom within five bonds beside the non-ring Oxygen atom, lipophilic atoms within two bonds from the ring Carbon atoms. Molecular docking, MD simulation, and MMGBSA computation results are in consensus with and complementary to the QSAR evaluations. As a result, the current study assists medicinal chemists in prioritizing compounds for experimental detection of anticancer activity, as well as their optimization towards more potent ALK tyrosine kinase inhibitor. 相似文献
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Rahul D. Jawarkar Ravindra L. Bakal Nobendu Mukherjee Arabinda Ghosh Magdi E. A. Zaki Sami A. AL-Hussain Aamal A. Al-Mutairi Abdul Samad Ajaykumar Gandhi Vijay H. Masand 《Molecules (Basel, Switzerland)》2022,27(15)
Using 84 structurally diverse and experimentally validated LSD1/KDM1A inhibitors, quantitative structure–activity relationship (QSAR) models were built by OECD requirements. In the QSAR analysis, certainly significant and understated pharmacophoric features were identified as critical for LSD1 inhibition, such as a ring Carbon atom with exactly six bonds from a Nitrogen atom, partial charges of lipophilic atoms within eight bonds from a ring Sulphur atom, a non-ring Oxygen atom exactly nine bonds from the amide Nitrogen, etc. The genetic algorithm–multi-linear regression (GA-MLR) and double cross-validation criteria were used to create robust QSAR models with high predictability. In this study, two QSAR models were developed, with fitting parameters like R2 = 0.83–0.81, F = 61.22–67.96, internal validation parameters such as Q2LOO = 0.79–0.77, Q2LMO = 0.78–0.76, CCCcv = 0.89–0.88, and external validation parameters such as, R2ext = 0.82 and CCCex = 0.90. In terms of mechanistic interpretation and statistical analysis, both QSAR models are well-balanced. Furthermore, utilizing the pharmacophoric features revealed by QSAR modelling, molecular docking experiments corroborated with the most active compound’s binding to the LSD1 receptor. The docking results are then refined using Molecular dynamic simulation and MMGBSA analysis. As a consequence, the findings of the study can be used to produce LSD1/KDM1A inhibitors as anticancer leads. 相似文献