Log in

Relevant bibliographies by topics / Structural activity relationship

Contents

Journal articles
Dissertations / Theses
Books
Book chapters
Conference papers
Reports

Academic literature on the topic 'Structural activity relationship'

Author: Grafiati

Published: 5 June 2025

Last updated: 15 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Structural activity relationship.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Structural activity relationship"

1

Sousa, Damião P. de, Edison V. M. Júnior, Fernando S. Oliveira, Reinaldo N. de Almeida, Xirley P. Nunes, and José M. Barbosa-Filho. "Antinociceptive Activity of Structural Analogues of Rotundifolone: Structure-Activity Relationship." Zeitschrift für Naturforschung C 62, no. 1-2 (2007): 39–42. http://dx.doi.org/10.1515/znc-2007-1-207.

Full text

Abstract:

Rotundifolone, a monoterpene isolated from the essential oil of the leaves of Mentha x villosa, is a constituent of several essential oils and known to have antinociceptive activity. Our recent study demonstrated that the analogues of rotundifolone showed also a significant antinociceptive effect. In the present report, to investigate the correlation between the structure and antinociceptive activity, rotundifolone and its analogues were evaluated in the acetic acid-induced writhing test in mice. All compounds showed to be more antinociceptive than rotundifolone against the pain response induced by acetic acid. Comparing the antinociceptive effect of rotundifolone with limonene oxide and (+)-pulegone, the results demonstrated that the epoxide group contributes as much as the ketone group to the antinociceptive activity of rotundifolone. Similarly, pulegone oxide and carvone epoxide were more antinociceptive than rotundifolone, thereby suggesting that the position of the functional group on the ring also influences the antinociceptive activity. (D)-Carvone produced maximal inhibition of the writhing response and was slightly more active than (+)-carvone. The study showed that by appropriate structural modification it may be possible to develop novel antinociceptive agents.

APA, Harvard, Vancouver, ISO, and other styles

2

Müllbacher, Arno, Paul Waring, Uma Tiwari-Palni, and Ronald D. Eichner. "Structural relationship of epipolythiodioxopiperazines and their immunomodulating activity." Molecular Immunology 23, no. 2 (1986): 231–35. http://dx.doi.org/10.1016/0161-5890(86)90047-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Silva, Etyene JG, Adriana Bezerra-Souza, Luiz FD Passero, et al. "Synthesis, leishmanicidal activity, structural descriptors and structure–activity relationship of quinoline derivatives." Future Medicinal Chemistry 10, no. 17 (2018): 2069–85. http://dx.doi.org/10.4155/fmc-2018-0124.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Ali, Mohamed Ashraf, Mohammad Shaharyar, and Anees Ahamed Siddiqui. "Synthesis, structural activity relationship and anti-tubercular activity of novel pyrazoline derivatives." European Journal of Medicinal Chemistry 42, no. 2 (2007): 268–75. http://dx.doi.org/10.1016/j.ejmech.2006.08.004.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Ugwu, D. I., B. E. Ezema, F. U. Eze, and D. I. Ugwuja. "Synthesis and Structural Activity Relationship Study of Antitubercular Carboxamides." International Journal of Medicinal Chemistry 2014 (December 30, 2014): 1–18. http://dx.doi.org/10.1155/2014/614808.

Full text

Abstract:

The unusual structure and chemical composition of the mycobacterial cell wall, the tedious duration of therapy, and resistance developed by the microorganism have made the recurrence of the disease multidrug resistance and extensive or extreme drug resistance. The prevalence of tuberculosis in synergy with HIV/AIDS epidemic augments the risk of developing the disease by 100-fold. The need to synthesize new drugs that will shorten the total duration of effective treatment and/or significantly reduce the dosage taken under DOTS supervision, improve on the treatment of multidrug-resistant tuberculosis which defies the treatment with isoniazid and rifampicin, and provide effective treatment for latent TB infections which is essential for eliminating tuberculosis prompted this review. In this review, we considered the synthesis and structure activity relationship study of carboxamide derivatives with antitubercular potential.

APA, Harvard, Vancouver, ISO, and other styles

6

Mukhomorov, Vladimir. "Modeling of Radioprotective Activity of Substituted Triptamines." MOLECULAR SCIENCES AND APPLICATIONS 2 (May 6, 2022): 29–54. http://dx.doi.org/10.37394/232023.2022.2.5.

Full text

Abstract:

A close relationship was established between the bioactivity of substituted tryptaminoes and electronic, geometric, and informational factors. It is shown that for bioactive and inactive chemical compounds there are different interrelationships of electronic information factors. That is, a structural shift was found in the relationships of molecular parameters for bioactive molecules and weakly active drugs.The presence of a structural break does not contradict statistical criteria. The optimal sizes of the substituents have been determined.

APA, Harvard, Vancouver, ISO, and other styles

7

Anup, Parmar, Patle Manoj, Bisen Chandrakant, Patle Rajkumar, Katre Lalit, and Bhagat Gajadhar. "SYNTHESIS, REGRESSION ANALYSIS, DOCKING STUDIES OF ISONIAZID-BASED COMPOUNDS AS ANTI-TUBERCULOSIS THERAPEUTIC AGENTS." Journal of Applied Biological Sciences 17, no. 2 (2023): 208–20. https://doi.org/10.5281/zenodo.8018824.

Full text

Abstract:

In the drug-design process, a structure-activity relationship is a method for the estimation of the biological activity of the newly designed unknown molecules by using regression analysis. This method aims to develop a mathematical relationship between the structural features of molecules (descriptors) and the property of interest, i.e. biological activity based on reference molecules. Based on this relationship, biological activity can be predicted for newly designed molecules. Initially, the molecules with known biological activities were considered as a Training set for regression analysis model-building purposes. The properties module from Datawarrior is used to calculate descriptors related to the molecule's structural features. Employing the structure-activity relationship method a significant relationship is developed between these descriptors with observed biological activity in the form of a mathematical equation. This mathematical equation calculates the newly designed molecules' biological activity. In the present study, the new substituted Isoniazid molecules are designed and optimized and their descriptors were calculated using Datawarrior modules. Then by using the Regression analysis model, their biological activities are calculated. The molecules with good biological activity are subjected to inhibition studies for the protein 1QPQ by the molecular docking method to confirm the inhibition activity of these molecules against Mycobacterium tuberculosis. Thus, based on regression analysis study and docking studies of substituted isoniazid derivatives, we can conclude that the Isoniazid derivatives reported here can be a good therapeutic agent against tuberculosis.

APA, Harvard, Vancouver, ISO, and other styles

8

Malunga, Lovemore Nkhata, Sijo Joseph Thandapilly, and Nancy Ames. "Cereal‐derived phenolic acids and intestinal alpha glucosidase activity inhibition: Structural activity relationship." Journal of Food Biochemistry 42, no. 6 (2018): e12635. http://dx.doi.org/10.1111/jfbc.12635.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

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.

Full text

Abstract:

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.

APA, Harvard, Vancouver, ISO, and other styles

10

Abid, Mohammad, Shailja Singh, Timothy J. Egan, and Mukesh C. Joshi. "Structural-activity Relationship of Metallo-aminoquines as Next Generation Antimalarials." Current Topics in Medicinal Chemistry 22, no. 6 (2022): 436–72. http://dx.doi.org/10.2174/1568026622666220105103751.

Full text

Abstract:

Abstract: Apicomplexian parasite of the genus Plasmodium is the causative agent of malaria, one of the most devastating, furious and common infectious disease throughout the world. According to the latest World malaria report, there were 229 million cases of malaria in 2019 majorly consist of children under 5 years of age. Some of known analogues viz. quinine, quinoline-containing compounds have been used for last century in the clinical treatment of malaria. Past few decades witnessed the emergence of multi-drug resistance (MDR) strains of Plasmodium species to existing antimalarials pressing the need for new drug candidates. Thus, in those decades bioorganometallic approach to malaria therapy has been introduced which led to the discovery of noval metalcontaining aminoquinolines analogues viz. ferroquine (FQ or 1), Ruthenoquine (RQ or 2) and other related potent metalanalogues. It observed that some metal containing analogues (Fe-, Rh-, Ru-, Re-, Au-, Zn-, Cr-, Pd-, Sn-, Cd-, Ir-, Co-, Cu-, and Mn-aminoquines) were more potent; however, some were equally potent as Chloroquine (CQ) and 1. This is probably due to the intertion of metals in the CQ via various approaches, which might be a very attractive strategy to develop a SAR of novel metal containing antimalarials. Thus, this review aim to summarize the SAR of metal containing aminoquines towards the discovery of potent antimalarial hybrids to provide an insight for rational designs of more effective and less toxic metal containing amonoquines.

APA, Harvard, Vancouver, ISO, and other styles

More sources

Dissertations / Theses on the topic "Structural activity relationship"

1

Leung, Pui-hong, and 梁沛康. "Structural activity relationship of flavonoids on the expression and activity of cyclooxygenase." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B42712129.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Leung, Pui-hong. "Structural activity relationship of flavonoids on the expression and activity of cyclooxygenase." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B42712129.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

張凱德 and Hoi-tak Cheung. "Structural activity relationship of flavonoids on endothelial nitric oxide expression." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2008. http://hub.hku.hk/bib/B40733671.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Cheung, Hoi-tak. "Structural activity relationship of flavonoids on endothelial nitric oxide expression." Click to view the E-thesis via HKUTO, 2008. http://sunzi.lib.hku.hk/hkuto/record/B40733671.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Tan, Mengmeng. "Structural optimization of polypod-like structured DNA based on structural analysis and interaction with cells." Kyoto University, 2020. http://hdl.handle.net/2433/253233.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Basu, Rathin. "An analysis of the relationship between sectoral activity, diversification, and structural change in the economy." Diss., This resource online, 1990. http://scholar.lib.vt.edu/theses/available/etd-09162005-115007/.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Xing, Li. "Non-enveloped virus infection probed with host cellular molecules : a structural study /." Stockholm, 2002. http://diss.kib.ki.se/2002/91-7349-289-2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Al-Dbass, Abeer M. "Structural basis of acute intermittent porphyria and the relationship between mutations in human porphobilinogen deaminase and enzyme activity." Thesis, University of Southampton, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.390590.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Haslem, Elizabeth Bailey. "The Relationship Between Health-Related Fitness Knowledge, Perceived Competence, Self-Determination, and Physical Activity Behaviors of High School Students." BYU ScholarsArchive, 2014. https://scholarsarchive.byu.edu/etd/4386.

Full text

Abstract:

The purpose of this study was (a) to test a hypothesized model of motivation grounded in the Self-Determination Theory within the context of conceptual physical education (CPE), and (b) to explore the strength and directionality of perceived competence for physical activity as a possible mediator for health-related fitness knowledge and actual physical activity behaviors. Participants were 280 high school students who were at the end of a CPE course. Participants completed the Behavioural Regulation in Exercise Questionnaire–2, the Godin Leisure–Time Exercise Questionnaire, the Perceived Competence Scale, and a Health-Related Fitness Knowledge Questionnaire. Structural equation modeling analysis was used to explore the relationships between the variables of health-related fitness knowledge, perceived competence, motivation, and physical activity. The analysis resulted in a modified model that showed a relationship between perceived competence and physical activity, mediated by introjected and identified regulation. Implications and recommendations for physical education professionals are made.

APA, Harvard, Vancouver, ISO, and other styles

10

Bonano, Julie S. "Structural Determinants of Abuse-Related Neurochemical and Behavioral Effects of Para-Substituted Methcathinone Analogs in Rats." VCU Scholars Compass, 2015. http://scholarscompass.vcu.edu/etd/3911.

Full text

Abstract:

Methcathinone (MCAT) is the β-ketone analog of methamphetamine, and like its amphetamine analog, MCAT functions as a monoamine releaser that selectively promotes the release of dopamine (DA) and norepinephrine (NE) over serotonin (5-HT). MCAT produces amphetamine-like psychostimulant effects and is classified as a Schedule I drug of abuse by the United States Drug Enforcement Administration (DEA). Recently, synthetic MCAT analogs have emerged as designer drugs of abuse in Europe and the United States and have been marketed under deceptively benign names like “bath salts” in an attempt to evade legal restriction. These dangerous, recently emergent and novel drugs of abuse display varying selectivity to promote release of DA/NE vs. 5-HT, and selectivity for DA neurotransmission is believed to correlate with abuse liability. The goal of this dissertation was to conduct preclinical research to examine structural determinants of abuse-related behavioral and neurochemical effects produced by a series of synthetic MCAT analogs. Specifically, this project focused on one feature of the methcathinone scaffold: the para substituent of the benzene ring. A series of six novel MCAT analogs will be examined to evaluate how physicochemical parameters (steric, Es; electronic, σp; lipophilic, πp) of the para substituent influence in vitro monoamine transporter selectivity as well as in vivo neurochemical and behavioral effects. Results from this body of work implicate steric factors as being particularly important in determining a compound’s abuse-related neurochemical and behavioral effects. Thus, these data not only offer an improved understanding of the mechanism of abuse-related drug effects produced by synthetic MCAT analogs, but also help in the generation of homology models of the human DA and 5-HT transporters (DAT and SERT, respectively).

APA, Harvard, Vancouver, ISO, and other styles

More sources

Books on the topic "Structural activity relationship"

1

I, Kurganov B., and Lyubarev Arkadii E, eds. Organization of biochemical systems: Structural and regulatory aspects. Nova Science Publishers, 1996.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

2

B, Weiner David, and Williams William V, eds. Chemical and structural approaches to rational drug design. CRC Press, 1995.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

3

Uversky, Vladimir N. Protein structures: Kaleidoscope of structural properties and functions. Edited by Research Signpost (Trivandrum India). Research Signpost, 2003.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

4

Conversation in Biomolecular Stereodynamics (5th 1987 State University of New York at Albany). Structure & expression: Proceedings of the Fifth Conversation in the Discipline Biomolecular Stereodynamics held at the State University of New York at Albany, June 2-6, 1987. Adenine Press, 1988.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

5

Giuseppe, D'Alessio, and Riordan James F. 1934-, eds. Ribonucleases: Structures and functions. Academic Press, 1997.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

6

H, Zaidi Zafar, Smith David L, and International Symposium on Protein Structure-Function Relationship (4th : 1995 : Karachi, Pakistan), eds. Protein structure--function relationship. Plenum Press, 1996.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

7

1956-, Devillers J., and Balaban Alexandru T, eds. Topological indices and related descriptors in QSAR and QSPR. Gordon and Breach, 1999.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

8

Romualdo, Benigni, ed. Quantitative structure-activity relationship (QSAR) models of mutagens and carcinogens. CRC Press, 2003.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

9

1941-, Lamy Jean, Truchot J. P. 1937-, Gilles R, International Union of Biological Sciences. Section of Comparative Physiology and Biochemistry., and International Congress of Comparative Physiology and Biochemistry (1st : 1984 : Liège, Belgium), eds. Respiratory pigments in animals: Relation, structure-function. Springer-Verlag, 1985.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

10

S, Rapaka Rao, Makriyannis Alexandros, and National Institute on Drug Abuse., eds. Structure-activity relationships of the cannabinoids. U.S. Dept. of Health and Human Services, Public Health Service, Alcohol, Drug Abuse, and Mental Health Administration, National Institute on Drug Abuse, 1987.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

More sources

Book chapters on the topic "Structural activity relationship"

1

Anuradha S., Nerurkar. "Structural and Molecular Characteristics of Lichenysin and Its Relationship with Surface Activity." In Advances in Experimental Medicine and Biology. Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-5979-9_23.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "QSAR at a Glance." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Database and Dataset." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Molecular Descriptors." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Descriptor Selection." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Model Building." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Validation of QSAR Models." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-6.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Practical Example." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. "Concluding Remarks." In Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076-8.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

von Angerer, E. "Structure-Activity Relationships." In Estrogens and Antiestrogens I. Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-642-58616-3_5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Structural activity relationship"

1

Laue, C., P. Vater, R. Brandt, J. Roesch та F. Schleker. "α-Emitters and Corrosion Products in the Primary Coolant of German Nuclear Power Plants Studied by Nuclear Track Micro Filters". У CORROSION 1996. NACE International, 1996. https://doi.org/10.5006/c1996-96108.

Full text

Abstract:

Abstract Micro-particles (of μm size) are contaminants in the primary coolant of light water reactors and have their origin in corrosion processes. These micro-particles can be separated by filtration through Nuclear Track Micro Filters (NTMF) with pores having well-defined sizes (e.g. 2 μm). A rapid method for determining the α-activity in the coolant was developed. The α-sources are mostly adsorbed on micro-particles and can be separated by filtration. Afterwards, the activity can be directly measured α-spectrometrically. (90 ± 10) % of the total α-activity of the coolant is retained on the surface of the NTMF. Detailed investigations show differences of the measured α-activity in duplicate samples by a factor of two. Differences of one order of magnitude in the determination of α-activity by the filtration method and by conventional analytical chemistry are also observed. The first difference is caused by inhomogeneity of the coolant itself, and the latter by adsorption of actinides on the sample container surface. Correlations between α-activity due to transuranium elements and γ-activity due to corrosion products were studied over long periods. However, no relationship could be found. The solid particles separated by NTMF were analyzed by scanning electron microscopy (SEM) coupled with energy-dispersive X-ray analysis (EDXA). The chemical composition of these particles shows the usual chemical composition of primary circuit structural materials, but some particles seem to be simple conventional dust (Si, O, Ca. ….). The distribution of α-activity on loaded NTMF samples was investigated by α-autoradiography. Results of these investigations show that the α-emitters are geometrically concentrated, i. c., they form either conglomerates (e.g. colloids) or they arc adsorbed on the surface of micro-particles. Particles identified by autoradiography as carrier of α-emitters were analyzed by EDXA, too.

APA, Harvard, Vancouver, ISO, and other styles

2

Xue, Z., B. Wan, L. Chen, S. Zhao, and D. Ding. "Structure-activity relationship of LYSO:Ce crystal." In 2024 IEEE Nuclear Science Symposium (NSS), Medical Imaging Conference (MIC) and Room Temperature Semiconductor Detector Conference (RTSD). IEEE, 2024. http://dx.doi.org/10.1109/nss/mic/rtsd57108.2024.10655088.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Hollander, Orin, and Betz Industrial. "Structure-Activity Relationships of Triazole Copper-Corrosion Inhibitors: Rational Development of Enhanced Activity Inhibitors." In CORROSION 1989. NACE International, 1989. https://doi.org/10.5006/c1989-89455.

Full text

Abstract:

Abstract A review of the chemistry of the aromatic triazoles and their behavior as copper corrosion inhibitors in aqueous systems is presented. Particular emphasis is placed on structure-activity relationships. Models of the inhibitive mechanism are discussed, and a new, alternative theory for the bonding of these compounds to the substrate is proposed. Applying this theory, a new inhibitor was developed, which had a greater overall inhibitive effect, but more importantly, a stronger bond to the substrate. This increase in the bond strength improved the durability of the film more than 50-fold over that of the next best inhibitor, tolyltriazole.

APA, Harvard, Vancouver, ISO, and other styles

4

Durnie, W. H., and M. A. Gough. "Characterization, Isolation and Performance Characteristics of Imidazolines. Part II. Development of Structure - Activity Relationships." In CORROSION 2003. NACE International, 2003. https://doi.org/10.5006/c2003-03336.

Full text

Abstract:

Abstract Imidazolines have been used in the area of corrosion inhibition since at least the mid 1940’s when it was shown that long chain organic compounds with polar functional groups had corrosion inhibition properties when applied to oil-field environments. Part I. of this paper reported the synthesis, separation/isolation and performance characteristics of various imidazoline species synthesised from oleic acid (OA) and diethylenetriamine (DETA). These techniques have been employed in order to yield relatively ‘pure’ imidazolines for more detailed study. This paper presents the preliminary results of performance prediction calculations of various imidazoline species made using a previously developed semi-empirical QSAR prediction model. The data was then ‘re-modelled’ with the new compounds to increase the base set of data the model draws on. As in the previous study, corrosion rate data for mild steel corrosion inhibitors in carbonated brine media have been fitted to the Temkin adsorption isotherm. This study indicates that the models, even at this early stage, are capable of approximating performance of structurally similar imidazolines, although not refined enough to differentiate the effect of slight structural changes. Ideally, experimental and predicted concentrations required to give a specific performance would be equal, although, considering areas of possible error and the limited sample size still involved, this approach provides a promising approach to the prediction of corrosion inhibition efficiency.

APA, Harvard, Vancouver, ISO, and other styles

5

Swande, Peter, Vitalis Anoh, and Stephen Agbo. "Antimicrobial Evaluation of Some Monoazaphenoxazines Carboxamides: A Structural Activity Relationship (SAR)." In The 18th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2014. http://dx.doi.org/10.3390/ecsoc-18-b008.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Beljkas, Milan, Jelena Rebić, Milica Radan, Teodora Đikić, Slavica Oljačić, and Katarina Nikolic. "3D-Quantitative Structure-Activity Relationship and design of novel Rho-associated protein kinases-1 (ROCK1) inhibitors." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.584b.

Full text

Abstract:

Rho-associated coiled-coil kinases (ROCKs) are involved in essential cellular functions such as adhesion, contraction, motility, proliferation, and cell survival/apoptosis. Four ROCK inhibitors have already been approved by the FDA and are used to treat glaucoma (ripasudil and netarsudil), cerebral vasospasm (fasudil), and graft-versus-host disease (belumosudil). Recent studies have focused on exploring the role of ROCK kinase inhibitors in cancer treatment and the development of new ROCK inhibitors. The main objective of this study was to identify critical structural features relevant to the inhibition of ROCK1 using a ligand-based 3D-QSAR (3D quantitative structure-activity relationship) method. The 3D-QSAR model for ROCK1 was created and validated using internal and external validation parameters (R2, Q2, R2pred, rm 2, r/2m, rm̅̅2̅ and ∆r2m). The main structural features that correlate with the inhibition of ROCK1 were identified (e.g., heterocycle with hydrogen donor group like nitrogen atom) and further structural modifications of the ROCK1 inhibitors that contribute to increased activity were proposed (removal of the amino group of the oxadiazole, modification of the substituents of the phenyl ring).

APA, Harvard, Vancouver, ISO, and other styles

7

Añorve, Christopher, Omar López-Cruz, Hector Ibarra-Medel, Jonathan León-Tavares, Sebastian Heinz, and Eric Wilcots. "Cluster Galaxy Morphologies: The Relationship among Structural Parameters, Activity and the Environment." In THE MONSTER’S FIERY BREATH: FEEDBACK IN GALAXIES, GROUPS, AND CLUSTERS. AIP, 2009. http://dx.doi.org/10.1063/1.3293016.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Garrido-Castro, Juan L., Inmaculada Concepcion Aranda-Valera, Cristina Gonzalez-Navas, et al. "SAT0327 SEGMENTAL RELATIONSHIP BETWEEN MOBILITY, STRUCTURAL DAMAGE AND DISEASE ACTIVITY IN AXIAL SPONDYLOARTHRITIS." In Annual European Congress of Rheumatology, EULAR 2019, Madrid, 12–15 June 2019. BMJ Publishing Group Ltd and European League Against Rheumatism, 2019. http://dx.doi.org/10.1136/annrheumdis-2019-eular.1035.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Santana, Michael Concepcion, Ajay Kumar, Vineet Kumar, Antonio E. Alegria, and Sanjay V. Malhotra. "Abstract 1631: Structural activity relationship studies of aza-podophyllotoxin derivatives on breast cancer cell line." In Proceedings: AACR Annual Meeting 2014; April 5-9, 2014; San Diego, CA. American Association for Cancer Research, 2014. http://dx.doi.org/10.1158/1538-7445.am2014-1631.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Mazur, Anna. "The structure of the relationship between physical activity and psychosocial functioning of women and men during the COVID-19 epidemic in Poland." In 2nd International Neuropsychological Summer School named after A. R. Luria “The World After the Pandemic: Challenges and Prospects for Neuroscience”. Ural University Press, 2020. http://dx.doi.org/10.15826/b978-5-7996-3073-7.11.

Full text

Abstract:

Since the COVID.19 pandemic is a serious crisis in many countries around the world, it is important to conduct empirical research aimed at identifying risks and factors protecting the functioning of people affected by it [1, 2]. For this reason, the goal of this research is to determine the structure of the relationship between physical activity and psychosocial functioning of 226 women and 226 men during the COVID.19 epidemic in Poland by looking at connections between physical activity, mental health disorders and cognitive processes and their significance for the quality of social relations. Methodologically, the research relies on IPAQ Questionnaire [3], GHQ-28 Questionnaires [4], TUS Test — 6/9 version [5] and the original SFS Scale. The structural model indicates that physical activity weakens the relationship between mental health disorders and cognitive processes, and gender is the moderator of these relationships. This suggests that physical activity adapted to the condition of health may be an important component of gender. individualized psycho. preventive interventions.

APA, Harvard, Vancouver, ISO, and other styles

Reports on the topic "Structural activity relationship"

1

Idakwo, Gabriel, Sundar Thangapandian, Joseph Luttrell, Zhaoxian Zhou, Chaoyang Zhang, and Ping Gong. Deep learning-based structure-activity relationship modeling for multi-category toxicity classification : a case study of 10K Tox21 chemicals with high-throughput cell-based androgen receptor bioassay data. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/41302.

Full text

Abstract:

Deep learning (DL) has attracted the attention of computational toxicologists as it offers a potentially greater power for in silico predictive toxicology than existing shallow learning algorithms. However, contradicting reports have been documented. To further explore the advantages of DL over shallow learning, we conducted this case study using two cell-based androgen receptor (AR) activity datasets with 10K chemicals generated from the Tox21 program. A nested double-loop cross-validation approach was adopted along with a stratified sampling strategy for partitioning chemicals of multiple AR activity classes (i.e., agonist, antagonist, inactive, and inconclusive) at the same distribution rates amongst the training, validation and test subsets. Deep neural networks (DNN) and random forest (RF), representing deep and shallow learning algorithms, respectively, were chosen to carry out structure-activity relationship-based chemical toxicity prediction. Results suggest that DNN significantly outperformed RF (p < 0.001, ANOVA) by 22–27% for four metrics (precision, recall, F-measure, and AUPRC) and by 11% for another (AUROC). Further in-depth analyses of chemical scaffolding shed insights on structural alerts for AR agonists/antagonists and inactive/inconclusive compounds, which may aid in future drug discovery and improvement of toxicity prediction modeling.

APA, Harvard, Vancouver, ISO, and other styles

2

Turner, J. E. (Quantitative structure-activity relationships in environmental toxicology). Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6613721.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Kokpol, Sirirat. Relationships between biological activity and molecular properties of artemisinin compounds. Chulalongkorn University, 2001. https://doi.org/10.58837/chula.res.2001.38.

Full text

Abstract:

Relationships between biological activity and molecular properties of 68 antimalarial artemisinin compounds were investigated in the quantitative manner. All compounds were geometrically optimized at the HF/3-21G level. Totally 102 molecular properties covering hydrophobicity, polarizability, electronic, and steric parameters were calculated from the optimized structures. The activities against 2 different strains of malarial parasites, D-6 and W-2, were taken from the literatures. Statistical analyses were performed to find the relationships between the activities and the calculated molecular properties. Models with good to excellent predictive ability were obtained for both strains. The models were shown to predict activities of compounds in the testing set very close to the experimental values. The models also supply information on how to modify the structure to enhance the antimalarial activities.

APA, Harvard, Vancouver, ISO, and other styles

4

Long, J. P., R. K. Bhatnagar, and J. G. Cannon. Structure-Activity Relationships of Agents Modifying Cholinergic Transmission. Defense Technical Information Center, 1988. http://dx.doi.org/10.21236/ada197120.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Famini, George R. Using Theoretical Descriptors in Structural Activity Relationships. 1. Molecular Volume. Defense Technical Information Center, 1988. http://dx.doi.org/10.21236/ada191522.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Famini, George R. Using Theoretical Descriptors in Structural Activity Relationships. 2. Polarizability Index. Defense Technical Information Center, 1988. http://dx.doi.org/10.21236/ada199594.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Chambers, Janice E. Structure-Activity Relationships of Chlorinated Alicyclic Compounds in Catfish. Defense Technical Information Center, 1993. http://dx.doi.org/10.21236/ada280927.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Bhore, N. A. Modifiers in rhodium catalysts for carbon monoxide hydrogenation: Structure-activity relationships. Office of Scientific and Technical Information (OSTI), 1989. http://dx.doi.org/10.2172/6119986.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Famini, George R. Using Theoretical Descriptors in Structural Activity Relationships. 5. A Review of the Theoretical Parameters. Defense Technical Information Center, 1989. http://dx.doi.org/10.21236/ada213580.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Yibchok-anun, Sirintorn, and Nattaya Ngamrojanavanich. Structure-activity relationships of trans-cinnamic acid derivatives on inhibitions of alpha-glucosidase. Chulalongkorn University, 2004. https://doi.org/10.58837/chula.res.2004.86.

Full text

Abstract:

Trans-Cinnamic acid and its derivatives were investigated for the a-glucosidase inhibitiory activity. 4-methoxy-trans-cinnamic acid and 4-methoxy-trans-cinnamic acid ethyl ester showed the highest potent inhibitory activity among those of trans-cinnamic acid derivatives. The presence of substituents at 4-position in trans-cinnamic acid derivatives. The presence of substituents at 4-position in trans-cinnamic acid altered the a-glucosidase inhibitory activity. Increasing of bulkiness and the chain length of 4-alkoxy substituents as well as the increasing of the electron withdrawing group have been shown to decrease the inhibitory activity. 4-methoxy-trans-cinnamic acid was a non-competitive inhibitor for a-glucosidase, whereas. 4-methoxy-trans-cinnamic acid ethyl ester was a competitive inhibitor. These results indicated that trans-cinnamic acid derivatives could be classified as a new group of a-glucosidase inhibitors.

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!