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Journal articles on the topic 'Chemical structure/activite relationship'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Wawer, Mathias J., David E. Jaramillo, Vlado Dančík, et al. "Automated Structure–Activity Relationship Mining." Journal of Biomolecular Screening 19, no. 5 (2014): 738–48. http://dx.doi.org/10.1177/1087057114530783.

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Understanding the structure–activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. Increasingly, multiplexed small-molecule profiling assays allow simultaneous measurement of many biological response parameters for the same compound (e.g., expression levels for many genes or binding constants against many proteins). Although such methods promise to capture SARs with high granularity, few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. Many of these methods are not generally applicable or reduce the activity space to scalar summary statistics before establishing SARs. In this article, we present a versatile computational method that automatically extracts interpretable SAR rules from high-dimensional profiling data. The rules connect chemical structural features of compounds to patterns in their biological activity profiles. We applied our method to data from novel cell-based gene-expression and imaging assays collected on more than 30,000 small molecules. Based on the rules identified for this data set, we prioritized groups of compounds for further study, including a novel set of putative histone deacetylase inhibitors.

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2

UBUKATA, Makoto, Yasuhiko HAMAZAKI, and Kiyoshi ISONO. "Chemical modification of cationomycin and its structure-activity relationship." Agricultural and Biological Chemistry 50, no. 5 (1986): 1153–60. http://dx.doi.org/10.1271/bbb1961.50.1153.

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3

Ubukata, Makoto, Yasuhiko Hamazaki, and Kiyoshi Isono. "Chemical Modification of Cationomycin and Its Structure-Activity Relationship." Agricultural and Biological Chemistry 50, no. 5 (1986): 1153–60. http://dx.doi.org/10.1080/00021369.1986.10867531.

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4

Avetisyan, S. A., N. S. Nesunts, N. S. Buyukyan, et al. "Relationship between chemical structure and anticonvulsant activity in succinimides." Pharmaceutical Chemistry Journal 22, no. 4 (1988): 309–13. http://dx.doi.org/10.1007/bf00768251.

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5

Spiegel, Maciej, Tadeusz Andruniów, and Zbigniew Sroka. "Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study." Antioxidants 9, no. 6 (2020): 461. http://dx.doi.org/10.3390/antiox9060461.

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Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods. These included examination of flavonoids’ molecular and radical structures with natural bonding orbitals analysis, spin density analysis and frontier molecular orbitals theory. Calculations of determinants were performed: specific, for the three possible mechanisms of action—hydrogen atom transfer (HAT), electron transfer–proton transfer (ETPT) and sequential proton loss electron transfer (SPLET); and the unspecific—reorganization enthalpy (RE) and hydrogen abstraction enthalpy (HAE). Intramolecular hydrogen bonding, catechol moiety activity and the probability of electron density swap between rings were all established. Hydrogen bonding seems to be much more important than the conjugation effect, because some structures tends to form more intramolecular hydrogen bonds instead of being completely planar. The very first hydrogen abstraction mechanism in a water solvent is SPLET, and the most privileged abstraction site, indicated by HAE, can be associated with the C3 hydroxyl group of flavonols and C4’ hydroxyl group of flavones. For the catechol moiety, an intramolecular reorganization to an o-benzoquinone-like structure occurs, and the ETPT is favored as the second abstraction mechanism.

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6

Gurfinkel, D. M., and A. V. Rao. "Soyasaponins: The Relationship Between Chemical Structure and Colon Anticarcinogenic Activity." Nutrition and Cancer 47, no. 1 (2003): 24–33. http://dx.doi.org/10.1207/s15327914nc4701_3.

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7

Zhong, Yue, Chao Zhao, Wen-Yu Wu, et al. "Total synthesis, chemical modification and structure-activity relationship of bufadienolides." European Journal of Medicinal Chemistry 189 (March 2020): 112038. http://dx.doi.org/10.1016/j.ejmech.2020.112038.

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8

Thanikaivelan, P., V. Subramanian, J. Raghava Rao, and Balachandran Unni Nair. "Application of quantum chemical descriptor in quantitative structure activity and structure property relationship." Chemical Physics Letters 323, no. 1-2 (2000): 59–70. http://dx.doi.org/10.1016/s0009-2614(00)00488-7.

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9

Bianco, Éverson Miguel, Valéria Laneuville Teixeira, Renato Crespo Pereira, et al. "Brown Seaweed Defensive Chemicals: A Structure-activity Relationship Approach for the Marine Environment." Natural Product Communications 4, no. 2 (2009): 1934578X0900400. http://dx.doi.org/10.1177/1934578x0900400202.

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The literature describes several diterpenes from brown seaweeds that act as defensive chemicals against natural enemies, such as competitors, epiphytes, pathogenic bacteria and herbivores. A structure-activity relationship is here presented using a new molecular modeling approach to identify structural and chemical features important to the defensive profile of four structurally related diterpenes (three dolastanes and one seco-dolastane) from Canistrocarpus cervicornis against the feeding process of the omnivorous sea urchin Lytechinus variegatus. Our experimental data revealed the herbivory inhibitory profile (HIE) for three of these evaluated compounds with (4R, 7R, 14S)-4α, 7α-diacetoxy-14-hydroxydolast-1(15),8-diene presenting the highest effect (HIE = 70%). Interestingly, the molecular modeling results infer that this biological activity seems to be related to several different structural features, including HOMO distribution, the molecular structure conformation, and the fulfillment of minimum requirements regarding molecular weight. These results reinforce the hypothesis about the intricate biological mechanism of these molecules due to the complexity of their chemical structures. Our work may help in the understanding of these defensive mechanisms and point to a new perspective of ecological and/or evolutionary evaluation in this area.

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10

Li, Yang, Yan-peng Li, Jun He, et al. "The Relationship between Pharmacological Properties and Structure- Activity of Chrysin Derivatives." Mini-Reviews in Medicinal Chemistry 19, no. 7 (2019): 555–68. http://dx.doi.org/10.2174/1389557518666180424094821.

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Chrysin is a natural product of a flavonoid compound. Chemically, chrysin consists of two phenyl rings (A and B) and a heterocyclic ring (C). Biologically, chrysin exerts many different physiological activities. In recent years, with the in-depth development for more active drugs, the synthesis and biological activities of chrysin derivatives have been well studied. Besides, structure-activity relationship of chrysin revealed that the chemical construction meets the critical chemical structural necessities of flavonoids for numerous pharmacological activities. It is generally believed that modified chrysin could be more potent than unmodified chrysin. Different modification in the rings of chrysin could possess various degrees of biological activities. This review aims to summarize the mechanism for the activities of chrysin and its derivatives in different rings. We also explored the relationship between biological function and structure-activity of substituted chrysin derivatives with different functional groups. The influence of chrysin derivatives on the proliferation and apoptosis of cancer cells is also investigated. Development of novel drugs based on the biological functions of chrysin could better improve clinical outcomes of affected population, especially for tumor patients and diabetic patients.

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11

Usmanov, Durbek, Bakhtiyor Rasulev, Vladimir Syrov, Ugiloy Yusupova, and Nurmurod Ramazonov. "Structure-Hepatoprotective Activity Relationship Study of Iridoids." International Journal of Quantitative Structure-Property Relationships 5, no. 3 (2020): 108–18. http://dx.doi.org/10.4018/ijqspr.20200701.oa3.

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Iridoids, the largest class of monoterpenoids, are widespread group of substances present in various plant organisms. This study is devoted to investigation of the hepatoprotective activity of a series of iridoid compounds with application of a quantitative structure-activity relationship (QSAR) analysis. The investigated activity was based on in vitro experimental data, where iridoids' effects on CCl4-induced hepatocytes' damage were obtained. The QSAR analysis was carried out using a combination of genetic algorithm for variable selection and multiple linear regression analysis. A set of calculated descriptors was used for modeling, including quantum-chemical descriptors. Several high-performance models were developed and the best model describing the hepatoprotective activity of iridoids is proposed. The model obtained in this study shows not only a statistical significance, but also excellent predictive ability. The obtained model can be used to estimate the hepatoprotective activity of new substituted iridoids.

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12

Truong, Van-Long, and Woo-Sik Jeong. "Cellular Defensive Mechanisms of Tea Polyphenols: Structure-Activity Relationship." International Journal of Molecular Sciences 22, no. 17 (2021): 9109. http://dx.doi.org/10.3390/ijms22179109.

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Tea is particularly rich in polyphenols, including catechins and theaflavins, thearubigins, flavonols, and phenolic acids, which are believed to contribute to the health benefits of tea. The health-promoting effects of tea polyphenols are believed to be related to their cellular defensive properties. This review is intended to briefly summarize the relationship between the chemical structures of tea polyphenols and their biological activities. Tea polyphenols appear as direct antioxidants by scavenging reactive oxygen/nitrogen species; chelating transition metals; and inhibiting lipid, protein, and DNA oxidations. They also act directly by suppressing “pro-oxidant” enzymes, inducing endogenous antioxidants, and cooperating with vitamins. Moreover, tea polyphenols regulate cellular signaling transduction pathways, importantly contributing to the prevention of chronic diseases and the promotion of physiological functions. Apparently, the features in the chemical structures of tea polyphenols are closely associated with their antioxidant potentials.

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13

Seed, Martin J., and Raymond M. Agius. "Progress with Structure–Activity Relationship modelling of occupational chemical respiratory sensitizers." Current Opinion in Allergy and Clinical Immunology 17, no. 2 (2017): 64–71. http://dx.doi.org/10.1097/aci.0000000000000355.

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14

Zloh, Mire, Franz Bucar, and Simon Gibbons. "Quantum Chemical Studies on Structure Activity Relationship of Natural Product Polyacetylenes." Theoretical Chemistry Accounts 117, no. 2 (2006): 247–52. http://dx.doi.org/10.1007/s00214-006-0148-7.

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15

Barrowcliffe, T. W., B. Mulloy, E. A. Johnson, and D. P. Thomas. "The anticoagulant activity of heparin: Measurement and relationship to chemical structure." Journal of Pharmaceutical and Biomedical Analysis 7, no. 2 (1989): 217–26. http://dx.doi.org/10.1016/0731-7085(89)80086-x.

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16

Yamada, Haruki, Takayuki Nagai, Jong-Chol Cyong, et al. "Relationship between chemical structure and anti-complementary activity of plant polysaccharides." Carbohydrate Research 144, no. 1 (1985): 101–11. http://dx.doi.org/10.1016/0008-6215(85)85011-4.

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17

Aydogdu, S., and Arzu Hatipoglu. "QUANTUM CHEMICAL STUDY FOR THE TOXICITY PREDICTION OF SULFONAMIDE ANTIBIOTICS WITH QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP." Latin American Applied Research - An international journal 51, no. 1 (2020): 7–13. http://dx.doi.org/10.52292/j.laar.2021.66.

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Sulfonamides are one of the most important classes of chemicals found in the aquatic environment as a pollutant due to excessive consumption. The DFT- B3LYP method with the basis set 6-311++G (d,p) was employed to calculate various quantum chemical descriptors of sulfonamide molecules. A quantitative structure activity relationship (QSAR) study was performed for the toxicity value LD50 of sulfonamides with their quantum chemical descriptors by multi linear regression. The QSAR models were validated by internally and externally. The best multilinear equation with correlation coefficient, R and the cross-validation leave-one-out correlation coefficient, Q2 values were 0.9528 ,0.8556 respectively The results show that the QSAR models have both favourable estimation stability and good prediction power.

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18

Polster, Miroslav, Bohuslav Rittich, and Renata Žaludová. "Relationship between biological activity of phenols and their physico-chemical parameters." Collection of Czechoslovak Chemical Communications 51, no. 1 (1986): 241–48. http://dx.doi.org/10.1135/cccc19860241.

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The present work deals with the relationship between biological activities of differently substituted phenols and their physico-chemical parameters expressing the influence of hydrophobic, electronic and steric factors. The testing was performed with the fungi Trychophyton gypseum and Trychophyton gypseum var. Kaufman-Wolf and the yeast Candida albicans. Significant relationship between biological activity and pKA values was calculated. The interactions between individual factors as well as the influence of the position of substituents on quantitative structure-activity relationships are discussed.

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19

Toshniwal, Madhu, Mahendra Bundel, Ravikant, and Arun Pareek. "Antifungal Activity of Synthesized Benzothiazole Derivatives using Structure Activity Relationship." Asian Journal of Chemistry 31, no. 8 (2019): 1885–88. http://dx.doi.org/10.14233/ajchem.2019.21858.

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In the field of drug discovery the benzothiazole is found to be a magical compound. Computational tools were used to predict their molecular property, drug likeness, overall drug score and toxicity risks which are essential parameter for a chemical to be qualified as a drug. As good results were observed by computational tools then novel series of 2-amino-6-substituted benzothiazoles with halo ketone have been synthesized by conventional method. All the synthesized compounds have been characterized by elemental analysis and IR, 1H NMR data in full accordance with their expected (depicted) structures. The synthesized compounds were screened for their antifungal activity using standard drug ampicillin.

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20

Manjunath, Muddalapuram, V. Lokesha, Suvarna, and Sushmitha Jain. "Bounds for the Topological Indices of ℘ graph." European Journal of Pure and Applied Mathematics 14, no. 2 (2021): 340–50. http://dx.doi.org/10.29020/nybg.ejpam.v14i2.3715.

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Topological indices are mathematical measure which correlates to the chemical structures of any simple finite graph. These are used for Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR). In this paper, we define operator graph namely, ℘ graph and structured properties. Also, establish the lower and upper bounds for few topological indices namely, Inverse sum indeg index, Geometric-Arithmetic index, Atom-bond connectivity index, first zagreb index and first reformulated Zagreb index of ℘-graph.

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21

Kőmíves, Tamás, and Kriton K. Hatzios. "Chemistry and Structure-Activity Relationships of Herbicide Safeners." Zeitschrift für Naturforschung C 46, no. 9-10 (1991): 798–804. http://dx.doi.org/10.1515/znc-1991-9-1013.

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Abstract The discovery and commercial success of safeners against thiolcarbamate herbicide injury to corn has stimulated a rapid progress and opened new possibilities for further research and development in the last decade. Compounds with new chemistry, increased efficacy, and a broader selectivity spectrum were synthesized and developed for agricultural use. Structure-activity relationship studies helped to optimize their chemical properties and to understand their biological modes of action. Several examples indicate close similarity between chemical structures possessing herbicidal and safener properties. In some cases this differentiation may be marginal, as shown in crops pretreated with low herbicide doses leading to safening effects. In other examples, however, structural optima for safening and herbicidal efficacy can be clearly differentiated.

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22

Dronova, M. L., Z. S. Suvorova, and Yu V. Korotkyi. "Relationship of antimicrobial activity and chemical structure of the arylaliphatic aminoalcohol derivatives." Farmatsevtychnyi zhurnal, no. 5 (September 4, 2018): 95–104. http://dx.doi.org/10.32352/0367-3057.5.15.06.

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Arylaliphatic aminoalcohols appeared to be the new promising class of compounds for the development of antibacterial and antifungal agents. The aim of the presented study was to analyze the «chemical structure-antimicrobial activity» relationship for further activity-directed synthesis of compounds of this class. The antimicrobial activity of the compounds was investigated by serial broth dilution method. Primary analysis of the effect of substituents’ structure on the ability of the derivatives to inhibit the growth of test-microorganisms was carried out by empirical method. Molecular structural characteristics of arylaliphatic aminoalcohols (surface area, volume, partition coefficient logP and dipole moment) were calculated by means of «Hyperchem 8.0.8» software. Relationship between the antimicrobial activity against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Candida albicans and molecular characteristics was investigated by correlation analysis using the Spearman test. Statistical processing was performed by «StatSoft Statistica 6.0», the data obtained were evaluated using Chaddock scale. The data obtained suggest, that the presence of both antibacterial and antifungal activity in arylaliphatic aminoalcohols depends on the amino group structure and composition of aryl(alkyl)oxy-radical (4-(1,1,3,3-tetramethylbutyl)phenyl, 1-adamantyl, 4-(1-adamantyl)phenyl, 4-phenyl-phenyl or 2,4-ditretbutyl phenyl). The correlation analysis revealed an inverse relationship between the antimicrobial action and surface area, volume, and lipophilicity of compounds. The tightest correlation was found between these parameters and antistaphylococcal activity. Our results indicate the promises of the synthesis, directed to the reducing of the molecule size and lipophilicity of tetramethylbutylphenyl aminoalcohols, for further development of broad-spectrum antimicrobial agents.

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23

Kanikkannan, N., K. Kandimalla, S. Lamba, and M. Singh. "Structure-activity Relationship of Chemical Penetration Enhan-cers in Transdermal Drug Delivery." Current Medicinal Chemistry 7, no. 6 (2000): 593–608. http://dx.doi.org/10.2174/0929867003374840.

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24

Zewge, Daniel, Francis Gosselin, Denise M. Kenski, et al. "High-Throughput Chemical Modification of Oligonucleotides for Systematic Structure–Activity Relationship Evaluation." Bioconjugate Chemistry 25, no. 12 (2014): 2222–32. http://dx.doi.org/10.1021/bc500453q.

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25

Lane, Amy L., and Julia Kubanek. "Structure–activity relationship of chemical defenses from the freshwater plant Micranthemum umbrosum." Phytochemistry 67, no. 12 (2006): 1224–31. http://dx.doi.org/10.1016/j.phytochem.2006.05.007.

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26

Beck, Jeremy M., and Clayton Springer. "Quantitative Structure–Activity Relationship Models of Chemical Transformations from Matched Pairs Analyses." Journal of Chemical Information and Modeling 54, no. 4 (2014): 1226–34. http://dx.doi.org/10.1021/ci500012n.

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27

Chang, Yen-Ching, Chen-Peng Chen, and Chan-Cheng Chen. "Predicting Skin Permeability of Chemical Substances using a Quantitative Structure-activity Relationship." Procedia Engineering 45 (2012): 875–79. http://dx.doi.org/10.1016/j.proeng.2012.08.252.

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28

Šoškić, V., Jelena Petrović, Divna Trajković, and Marjetka Kidrič. "Dopaminergic Activity of Some Ergot Alkaloid Derivatives: Relationship to Their Chemical Structure." Pharmacology 32, no. 3 (1986): 157–66. http://dx.doi.org/10.1159/000138165.

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29

Irie, Kazuhiro. "Chemical Studies on Tumor Promoter Teleocidins: Structure-Activity Relationship and Photoaffinity Labeling." Journal of the agricultural chemical society of Japan 68, no. 9 (1994): 1289–96. http://dx.doi.org/10.1271/nogeikagaku1924.68.1289.

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30

Stehmann, Christiane, and Maarten A. De Waard. "Relationship between chemical structure and biological activity of triazole fungicides againstBotrytis cinerea." Pesticide Science 44, no. 2 (1995): 183–95. http://dx.doi.org/10.1002/ps.2780440212.

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31

Noti, Christian, and Peter H. Seeberger. "Chemical Approaches to Define the Structure-Activity Relationship of Heparin-like Glycosaminoglycans." Chemistry & Biology 12, no. 7 (2005): 731–56. http://dx.doi.org/10.1016/j.chembiol.2005.05.013.

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32

Wang, Liangliang, Junjie Ding, Li Pan, Dongsheng Cao, Hui Jiang, and Xiaoqin Ding. "Quantum chemical descriptors in quantitative structure–activity relationship models and their applications." Chemometrics and Intelligent Laboratory Systems 217 (October 2021): 104384. http://dx.doi.org/10.1016/j.chemolab.2021.104384.

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33

Gao, Jinhong, Ruidan Wang, Xin Lu, et al. "Enzymatic Preparation and Structure-activity Relationship of Sesaminol." Journal of Oleo Science 70, no. 9 (2021): 1261–74. http://dx.doi.org/10.5650/jos.ess21112.

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34

Perestrelo, Rosa, Catarina Silva, Miguel X. Fernandes, and José S. Câmara. "Prediction of Terpenoid Toxicity Based on a Quantitative Structure–Activity Relationship Model." Foods 8, no. 12 (2019): 628. http://dx.doi.org/10.3390/foods8120628.

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Terpenoids, including monoterpenoids (C10), norisoprenoids (C13), and sesquiterpenoids (C15), constitute a large group of plant-derived naturally occurring secondary metabolites with highly diverse chemical structures. A quantitative structure–activity relationship (QSAR) model to predict terpenoid toxicity and to evaluate the influence of their chemical structures was developed in this study by assessing in real time the toxicity of 27 terpenoid standards using the Gram-negative bioluminescent Vibrio fischeri. Under the test conditions, at a concentration of 1 µM, the terpenoids showed a toxicity level lower than 5%, with the exception of geraniol, citral, (S)-citronellal, geranic acid, (±)-α-terpinyl acetate, and geranyl acetone. Moreover, the standards tested displayed a toxicity level higher than 30% at concentrations of 50–100 µM, with the exception of (+)-valencene, eucalyptol, (+)-borneol, guaiazulene, β-caryophellene, and linalool oxide. Regarding the functional group, terpenoid toxicity was observed in the following order: alcohol > aldehyde ~ ketone > ester > hydrocarbons. The CODESSA software was employed to develop QSAR models based on the correlation of terpenoid toxicity and a pool of descriptors related to each chemical structure. The QSAR models, based on t-test values, showed that terpenoid toxicity was mainly attributed to geometric (e.g., asphericity) and electronic (e.g., maximum partial charge for a carbon (C) atom (Zefirov’s partial charge (PC)) descriptors. Statistically, the most significant overall correlation was the four-parameter equation with a training coefficient and test coefficient correlation higher than 0.810 and 0.535, respectively, and a square coefficient of cross-validation (Q2) higher than 0.689. According to the obtained data, the QSAR models are suitable and rapid tools to predict terpenoid toxicity in a diversity of food products.

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35

Alexeeva, I., L. Palchikovskaya, A. Shalamay, et al. "N4-amino-acid derivatives of 6-azacytidine: structure-activity relationship." Acta Biochimica Polonica 47, no. 1 (2000): 95–101. http://dx.doi.org/10.18388/abp.2000_4066.

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Several N4-derivatives of 6-azacytidine were synthesized using of Vorbrüggen's condensation method. Their antiviral activity with respect to the adenovirus serotypes 2 and 5 in Hep-2 cells culture was studied and primary specific activity was determined. Correlation between chemical structure of new 6-azacytidine derivatives and their biological properties is discussed.

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36

Tonial, Fabiana, Charise D. Bertol, Beatriz H. L. N. Sales Maia, Josiane A. G. Figueiredo, Kielli C. F. Guerra, and Chirlei Glienke. "Secondary Metabolite Produced by Diaporthe terebinthifolli LGMF658 – Bioactivity and Chemical Structure Relationship." Current Bioactive Compounds 16, no. 7 (2020): 1103–7. http://dx.doi.org/10.2174/1573407215666191108092008.

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Background: Motivated by the need for bioprospecting new drug studies have revealed a variety of secondary metabolites with biological activity. In particular, antimicrobial research confronts the growing reality of resistance of microorganisms to currently available drugs. Modifications in the chemical structure of secondary metabolites may be important in the development of a product to improve the efficacy of these compounds. Being cognizant of the fact that modifications in the chemical structure could enhance the biological activity and improve the compound characteristics for the development of a product, the present study aimed to verify, if there is the possibility of a significant difference in the bioactivity of verbanol in relation to verbenol. Methods: The biological activity was evaluated by agar diffusion assay and microdilution. Results: Verbanol is a bioactive secondary metabolite produced by the endophytic fungus Diaporthe terebinthifolli LGMF658. This compound has bactericidal activity against Staphylococcus aureus and fungicide against Candida albicans according to the microdilution assay. Discussion: In contrast, verbenol, a byproduct of verbanol, did not control the development of the bacterium and showed fungistatic activity against yeast. Conclusion: The results demonstrated that the presence of the double bond, which increased the polarity of the compound, reduced its bioactivity, corroborating with other studies that report the importance of lipophilicity for antimicrobial action.

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37

Ning, Xia, Huzefa Rangwala, and George Karypis. "Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related Targets." Journal of Chemical Information and Modeling 49, no. 11 (2009): 2444–56. http://dx.doi.org/10.1021/ci900182q.

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38

Hu, Lihong, Zhongliang Chen, Xiaofang Cheng, and Y. Xie. "Chemistry of ginkgolides: structure–activity relationship as PAF antagonists." Pure and Applied Chemistry 71, no. 6 (1999): 1153–56. http://dx.doi.org/10.1351/pac199971061153.

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39

Megías-Sayago, Cristina, Eleuterio Álvarez, Svetlana Ivanova, and José Antonio Odriozola. "Epimerization of glucose over ionic liquid/phosphomolybdate hybrids: structure–activity relationship." Green Chemistry 20, no. 5 (2018): 1042–49. http://dx.doi.org/10.1039/c7gc03738d.

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40

Cui, Chuanjian, Jianfa Zong, Yue Sun, et al. "Triterpenoid saponins from the genus Camellia: structures, biological activities, and molecular simulation for structure–activity relationship." Food & Function 9, no. 6 (2018): 3069–91. http://dx.doi.org/10.1039/c8fo00755a.

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This review summarizes the isolation, chemical identification, and biochemical activities of Camellia triterpenoid saponins, updating a previous review and encompassing all new studies through September 2017.

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41

Sherkheli, Muhammad Azhar, Angela K. Vogt-Eisele, Daniel Bura, Leopoldo R. Beltrán Márques, Günter Gisselmann, and Hanns Hatt. "Characterization Of Selective TRPM8 Ligands And Their Structure Activity Response (S.A.R) Relationship." Journal of Pharmacy & Pharmaceutical Sciences 13, no. 2 (2010): 242. http://dx.doi.org/10.18433/j3n88n.

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PURPOSE: Transient receptor potential melastatin-8 (TRPM8) is an ion channel expressed extensively in sensory nerves, human prostate and overexpressed in a variety of cancers including prostate, breast, lung, colon and skin melanomas. It is activated by innoxious cooling and chemical stimuli. TRPM8 activation by cooling or chemical agonists is reported to induce profound analgesia in neuropathic pain conditions. Known TRPM8 agonists like menthol and icilin cross-activate other thermo-TRP channels like TRPV3 and TRPA1 and mutually inhibit TRPM8. This limits the usefulness of menthol and icilin as TRPM8 ligands. Consequently, the identification of selective and potent ligands for TRPM8 is of high relevance both in basic research and for therapeutic applications. In the present investigation, a group of menthol derivates was characterized. These ligands are selective and potent agonists of TRPM8. Interestingly they do not activate other thermo-TRPs like TRPA1, TRPV1, TRPV2, TRPV3 and TRPV4. These ion channels are also nociceptors and target of many inflammatory mediators.  METHODS: Investigations were performed in a recombinant system: Xenopus oocytes microinjected with cRNA of gene of interest were superfused with the test substances after initial responses of known standard agonists. Evoked currents were measured by two-electrode voltage clamp technique.  RESULTS: The newly characterized ligands possess an up to six-fold higher potency (EC50 in low µM) and an up to two-fold increase in efficacy compared to the parent compound menthol. In addition, it is found that chemical derivatives of menthol like CPS-368, CPS-369, CPS-125, WS-5 and WS-12 are the most selective ligands for TRPM8. The enhanced activity and selectivity seems to be conferred by hexacyclic ring structure present in all ligands as substances like WS-23 which lack this functional group activate TRPM8 with much lower potency (EC50 in mM) and those with pentacyclcic ring structure (furanone compounds) are totally inactive. CONCLUSION: The new substances activate TRPM8 with a higher potency, efficacy and specificity than menthol and will thus be of importance for the development of pharmacological agents suitable for treatment and diagnosis of certain cancers and as analgesics.  STATEMENT OF NOVELTY: The new compounds have an unmatched specificity for TRPM8 ion channels with additional display of high potency and efficacy. Thus these substances are better pharmacological tools for TRPM8 characterization then known compounds and it is suggested that these menthol-derivates may serve as model substances for the development of TRPM8 ligands.

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Zhang, Xiao-Jin, Xiang Li, Ying-Rui Yang, et al. "Studies on Chemical-Structure Modification and StructureActivity Relationship of Gambogic Acid Derivatives at Carbon(34)." Chemistry & Biodiversity 9, no. 10 (2012): 2295–308. http://dx.doi.org/10.1002/cbdv.201200081.

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Su, Yi, Xinzhong Xue, Weilin Xu, et al. "Structure–activity relationship of surfactant for preparing DMFC anodic catalyst." Electrochimica Acta 51, no. 20 (2006): 4316–23. http://dx.doi.org/10.1016/j.electacta.2005.12.032.

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Andreoli, R., A. Barbieri, L. Benedetti, C. Fontanesi, and G. Battistuzzi Gavioli. "Molecular structure-interfacial activity relationship ofN-substituted amino acids." Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 251, no. 1 (1988): 201–15. http://dx.doi.org/10.1016/0022-0728(88)80397-8.

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Mansouri, Kamel, Tine Ringsted, Davide Ballabio, Roberto Todeschini, and Viviana Consonni. "Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals." Journal of Chemical Information and Modeling 53, no. 4 (2013): 867–78. http://dx.doi.org/10.1021/ci4000213.

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Castkova, Klara, Jaroslav Kastyl, Dinara Sobola, et al. "Structure–Properties Relationship of Electrospun PVDF Fibers." Nanomaterials 10, no. 6 (2020): 1221. http://dx.doi.org/10.3390/nano10061221.

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Electrospinning as a versatile technique producing nanofibers was employed to study the influence of the processing parameters and chemical and physical parameters of solutions on poly(vinylidene fluoride) (PVDF) fibers’ morphology, crystallinity, phase composition and dielectric and piezoelectric characteristics. PVDF fibrous layers with nano- and micro-sized fiber diameters were prepared by a controlled and reliable electrospinning process. The fibers with diameters from 276 nm to 1392 nm were spun at a voltage of 25 kV–50 kV from the pure PVDF solutions or in the presence of a surfactant—Hexadecyltrimethylammonium bromide (CTAB). Although the presence of the CTAB decreased the fibers’ diameter and increased the electroactive phase content, the piezoelectric performance of the PVDF material was evidently deteriorated. The maximum piezoelectric activity was achieved in the fibrous PVDF material without the use of the surfactant, when a piezoelectric charge of 33 pC N−1 was measured in the transversal direction on a mean fiber diameter of 649 nm. In this direction, the material showed a higher piezoelectric activity than in the longitudinal direction.

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Stankova, Ivanka, Radoslav Chayrov, Michaela Schmidtke, et al. "Quantitative structure-activity relationship modelling of influenza M2 ion channels inhibitors." Journal of the Serbian Chemical Society 86, no. 7-8 (2021): 625–37. http://dx.doi.org/10.2298/jsc200509036s.

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A series of adamantane derivatives (rimantadine and amantadine) incorporating amino-acid residues are investigated by simplex representation of molecular structure (SiRMS) approach in order to found correlation between chemical structures of investigated compounds and obtained data for antiviral activity and cytotoxicity. The obtained data from QSAR analysis show that adamantane derivatives containing amino acids with short aliphatic non-polar residues in the lateral chain will have good antiviral activity against the tested virus A/H3N2, strain Hong Kong/68 with low cytotoxicity. QSAR experiments and in vitro data also show good correlation and reveal that modified adamantine derivatives including guanidated in the lateral chain amino acid and ?-amino acids as substituents show low to none activity.

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Mierzwa, S., та S. K. Chan. "Chemical modification of human α1-proteinase inhibitor by tetranitromethane. Structure-function relationship". Biochemical Journal 246, № 1 (1987): 37–42. http://dx.doi.org/10.1042/bj2460037.

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Nitration of tyrosine residues of α 1-proteinase inhibitor (α 1-PI) by tetranitromethane yielded a product that maintained its inhibitory activity against trypsin but lost most of its inhibitory activity against elastase. Chemical analysis of the product showed that four out of the six tyrosine residues in α 1-PI had been nitrated to various degrees: Tyr-38 and Tyr-297 were not nitrated, whereas Tyr-138, Tyr-160, Tyr-187 and Tyr-244 were nitrated to extents in the range 40-80%. We interpreted these data to mean that modification of these tyrosine residues decreased the association constant between α 1-PI and the proteinases and that the decrease differs from one proteinase to the other. When either α 1-PI-trypsin or α 1-PI-elastase complex was nitrated, nitration took place only to a very slight extent at these latter four tyrosine residues. On the other hand, Tyr-38 and Tyr-297 underwent nitration to about 20%. We concluded that Tyr-138, Tyr-160, Tyr-187 and Tyr-244 were located on the surface of α 1-PI that interacts with either trypsin or elastase in the formation of complexes, and were therefore protected from nitration.

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Pozzatti, Patrícia, Gustavo O. dos Reis, Danielle F. Pereira, et al. "Relationship of chemical structure and anti-inflammatory activity of dihydrocorynantheol and its analogues." Pharmacological Reports 65, no. 5 (2013): 1263–71. http://dx.doi.org/10.1016/s1734-1140(13)71484-1.

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Desire, L., A. S. Casagrande, F. Bachelot, et al. "425 Structure Activity Relationship of a Novel Chemical Class of Microtubule-disrupting Agents." European Journal of Cancer 48 (November 2012): 129. http://dx.doi.org/10.1016/s0959-8049(12)72223-2.

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