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Journal articles on the topic 'Quantitative structure-activity relationship study'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Kim, Hyun-Ock, and Eunice C. Y. Li-Chan. "Quantitative Structure−Activity Relationship Study of Bitter Peptides." Journal of Agricultural and Food Chemistry 54, no. 26 (2006): 10102–11. http://dx.doi.org/10.1021/jf062422j.

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2

Ungwitayatorn, J., M. Pickert, and A. W. Frahm. "Quantitative structure-activity relationship (QSAR) study of polyhydroxyxanthones." Pharmaceutica Acta Helvetiae 72, no. 1 (1997): 23–29. http://dx.doi.org/10.1016/s0031-6865(96)00043-x.

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3

Minovski, Nikola, Marjan Vračko, and Tom Šolmajer. "Quantitative structure–activity relationship study of antitubercular fluoroquinolones." Molecular Diversity 15, no. 2 (2010): 417–26. http://dx.doi.org/10.1007/s11030-010-9238-5.

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4

Basheerulla, Shaik, Kaushal Tripti, and K. Agrawal Vijay. "Quantitative structure activity relationship studies on a series of 4-pyridones as antimalerial agents." Journal of Indian Chemical Society 93, Jul 2016 (2016): 871–76. https://doi.org/10.5281/zenodo.5638287.

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Department of Applied Sciences, NITTTR, Shamla Hills, Bhopal-462 002, Madhya Pradesh, India E-mail : basheerulla.81@gmail.com Department of Chemistry, Technocrats Institute of Technology and Science, Bhopal, Madhya Pradesh, India Department of Chemistry, A. P. S. University, Rewa-486 003, Madhya Pradesh, India <em>E-mail</em> : apsvka@yahoo.co.in Quantitative structure-activity relationship (QSAR) studies have been performed on a series of twenty four (24) 4-pyridone analogues as antimalarial agents. A genetic algorithm multiple linear regression (GA-MLR) analysis has shown that three-variable

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5

Xie, Aihua, Chenzhong Liao, Zhibin Li, et al. "Quantitative Structure-Activity Relationship Study of Histone Deacetylase Inhibitors." Current Medicinal Chemistry-Anti-Cancer Agents 4, no. 3 (2004): 273–99. http://dx.doi.org/10.2174/1568011043352948.

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6

Wang, P., X. Xu, S. Liao, et al. "Quantitative structure–activity relationship study of amide mosquito repellents." SAR and QSAR in Environmental Research 28, no. 4 (2017): 341–53. http://dx.doi.org/10.1080/1062936x.2017.1320585.

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7

ZHAO, Jinsong. "3D-quantitative structure-activity relationship study of organophosphate compounds." Chinese Science Bulletin 49, no. 3 (2004): 240. http://dx.doi.org/10.1360/03wb0156.

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8

Zhao, Jinsong, Bin Wang, Zhaoxia Dai, Xiaodong Wang, Lingren Kong, and Liansheng Wang. "3D-quantitative structure-activity relationship study of organophosphate compounds." Chinese Science Bulletin 49, no. 3 (2004): 240–45. http://dx.doi.org/10.1007/bf03182805.

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9

Babbar, R., J. K. Gupta, and S. P. Gupta. "Quantitative Structure-Activity Relationship Study on Some Dihydropteridine Reductase Inhibitors." Journal of Enzyme Inhibition 2, no. 4 (1989): 231–37. http://dx.doi.org/10.3109/14756368909088476.

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10

Gupta, S. P., and J. K. Gupta. "Quantitative Structure-Activity Relationship Study on Some 5-Lipoxygenase Inhibitors." Journal of Enzyme Inhibition 3, no. 3 (1990): 179–88. http://dx.doi.org/10.3109/14756369009035835.

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11

Dixit, Nandan, Chirag Patel, Mansi Bhavsar, Saumya Patel, Rakesh Rawal, and Hitesh Solanki. "QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP (QSAR) STUDY OF LIVER TOXIC DRUGS." International Association of Biologicals and Computational Digest 1, no. 1 (2022): 63–71. http://dx.doi.org/10.56588/iabcd.v1i1.17.

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Drug-induced liver injury (DILI) is one of the most severe adverse effects (AEs) causing life-threatening conditions, such as acute liver failure. t has also been recognized as the single most common cause of safety- related post-market withdrawals or warnings Due to the nature and idiosyncrasy of clinical forms of DILI, attempts to develop new predictive approaches to evaluate the risk of a medication being a hepatotoxicant have been difficult. The FDA Adverse Event Reporting System (AERS) provides post-market data illustrating AE morbidity. A quantitative structure –activity relationship (QS

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12

何, 华军. "Study on Three Dimensional Quantitative Structure Activity Relationship of Benzodiazepines." Hans Journal of Medicinal Chemistry 04, no. 04 (2016): 25–37. http://dx.doi.org/10.12677/hjmce.2016.44004.

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13

Sinha, Jyoti, Alka Kurup, Anitha Paleti, and S. P. Gupta. "Quantitative structure–activity relationship study on some nonpeptidal cholecystokinin antagonists." Bioorganic & Medicinal Chemistry 7, no. 6 (1999): 1127–30. http://dx.doi.org/10.1016/s0968-0896(99)00013-9.

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14

Gevrenova, Reneta, Alexander Weng, Laurence Voutguenne-Nazabadioko, Mayank Thakur, and Irini Doytchinova. "Quantitative Structure – Activity Relationship Study on Saponins as Cytotoxicity Enhancers." Letters in Drug Design & Discovery 12, no. 3 (2014): 166–71. http://dx.doi.org/10.2174/1570180811666140915221432.

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15

Pourbasheer, Eslam, Sajjad Ahmadpour, Rohollah Zare-Dorabei та Mehdi Nekoei. "Quantitative structure activity relationship study of p38α MAP kinase inhibitors". Arabian Journal of Chemistry 10, № 1 (2017): 33–40. http://dx.doi.org/10.1016/j.arabjc.2013.05.009.

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16

Gupta, Satya P., Veena Mulchandani, Subharanjan Das, Arun Subbiah, D. Narsimha Reddy, and Jyoti Sinha. "A Quantitative Structure-Activity Relationship Study on Some Cholecystokinin Antagonists." Quantitative Structure-Activity Relationships 14, no. 5 (1995): 437–43. http://dx.doi.org/10.1002/qsar.19950140505.

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17

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 cal

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18

Wang, Wei-Xuan, Hongzong Si, and Ziding Zhang. "Quantitative structure–activity relationship study on antitumour activity of a series of flavonoids." Molecular Simulation 38, no. 1 (2012): 38–44. http://dx.doi.org/10.1080/08927022.2011.600760.

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19

Rasulev, Bakhtiyor F, Nasrulla D Abdullaev, Vladimir N Syrov, and Jerzy Leszczynski. "A Quantitative Structure-Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids." QSAR & Combinatorial Science 24, no. 9 (2005): 1056–65. http://dx.doi.org/10.1002/qsar.200430013.

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20

Usmanov, Durbek, Vladimir Syrov, and Nurmurod Ramazonov. "A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDY OF THE HEPATOPROTECTIVE ACTIVITY OF IRIDOIDS." Journal of Science and Innovative Development 3, no. 4 (2020): 159–65. http://dx.doi.org/10.36522/2181-9637-2020-4-16.

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This study is devoted to the investigation of 10 iridoids applying quantitative structure-activity relationship analysis (QSAR) to correlate and predict their hepatoprotective activity. Iridoids, the largest class of monoterpenoids, are widespread group of substances occurring in various plant organisms. Quantum-chemical descriptors were calculated by the semi-empirical RM1 approach. The obtained model is useful for the description of iridoids hepatoprotective activity and can be used to estimate the hepatoprotective activity of new substituted iridoids. The model obtained in our study shows n

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21

Tao, Peng, Pei Jian-Feng, and Zhou Jia-Ju. "Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors." Acta Physico-Chimica Sinica 19, no. 02 (2003): 163–66. http://dx.doi.org/10.3866/pku.whxb20030215.

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22

Li, Yang, Yujia Tian, Yao Xi, Zijian Qin, and Aixia Yan. "Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors." Current Computer-Aided Drug Design 16, no. 5 (2020): 654–66. http://dx.doi.org/10.2174/1573409915666190919153959.

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Background: HIV-1 Integrase (IN) is an important target for the development of the new anti-AIDS drugs. HIV-1 LEDGF/p75 inhibitors, which block the integrase and LEDGF/p75 interaction, have been validated for reduction in HIV-1 viral replicative capacity. Methods: In this work, computational Quantitative Structure-Activity Relationship (QSAR) models were developed for predicting the bioactivity of HIV-1 integrase LEDGF/p75 inhibitors. We collected 190 inhibitors and their bioactivities in this study and divided the inhibitors into nine scaffolds by the method of T-distributed Stochastic Neighb

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23

NOMIZU, MOTOYOSHI, TAKANORI IWAKI, TAKEYOSHI YAMASHITA, et al. "Quantitative structure-activity relationship (QSAR) study of elastase substrates and inhibitors." International Journal of Peptide and Protein Research 42, no. 3 (2009): 216–26. http://dx.doi.org/10.1111/j.1399-3011.1993.tb00135.x.

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24

Singh, P., та R. Kumar. "Quantitative Structure-activity Relationship Study of Novel α1a-selective Adrenoceptor Antagonists". Journal of Enzyme Inhibition 16, № 4 (2001): 331–38. http://dx.doi.org/10.1080/14756360109162381.

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25

Gupta, S. P., and S. Kumaran. "A quantitative structure–activity relationship study on Clostridium histolyticum collagenase inhibitors." Bioorganic & Medicinal Chemistry 11, no. 14 (2003): 3065–71. http://dx.doi.org/10.1016/s0968-0896(03)00275-x.

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26

Verma, Rajeshwar P., and Corwin Hansch. "Taxane Analogues against Lung Cancer: A Quantitative Structure-Activity Relationship Study." Chemical Biology & Drug Design 73, no. 6 (2009): 627–36. http://dx.doi.org/10.1111/j.1747-0285.2009.00816.x.

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27

Dimmock, Jonathan R., N. Murthi Kandepu, Adil J. Nazarali, et al. "Conformational and Quantitative Structure−Activity Relationship Study of Cytotoxic 2-Arylidenebenzocycloalkanones." Journal of Medicinal Chemistry 42, no. 8 (1999): 1358–66. http://dx.doi.org/10.1021/jm9806695.

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28

Hansch, Corwin, and Rajeshwar P. Verma. "Understanding Tubulin/Microtubule−Taxane Interactions: A Quantitative Structure–Activity Relationship Study." Molecular Pharmaceutics 5, no. 1 (2008): 151–61. http://dx.doi.org/10.1021/mp700119e.

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29

Cho, Doo Ho, Sung Kwang Lee, Bum Tae Kim, and Kyoung Tai No. "ChemInform Abstract: Quantitative Structure-Activity Relationship (QSAR) Study of New Fluorovinyloxyacetamides." ChemInform 33, no. 14 (2010): no. http://dx.doi.org/10.1002/chin.200214080.

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30

Vera, A., M. Montes, J. L. Usero, and J. Casado. "Quantitative Structure—Activity Relationship Study of the Biophysicochemical Behavior of Nitrosamine." Journal of Pharmaceutical Sciences 81, no. 8 (1992): 791–96. http://dx.doi.org/10.1002/jps.2600810814.

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31

Gong, Zhiguo, Binbin Xia, Ruisheng Zhang, Xiaoyun Zhang, and Botao Fan. "Quantitative Structure-Activity Relationship Study on Fish Toxicity of Substituted Benzenes." QSAR & Combinatorial Science 27, no. 8 (2008): 967–76. http://dx.doi.org/10.1002/qsar.200710096.

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32

Luan, Feng, Huitao Liu, Yuan Gao, Li Guo, Xiaoyun Zhang, and Yun Guo. "A Quantitative Structure-Activity Relationship Study of Some Commercially Available Cephalosporins." QSAR & Combinatorial Science 28, no. 9 (2009): 1003–9. http://dx.doi.org/10.1002/qsar.200810201.

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33

Si, Hongzong, Shuping Yuan, Kejun Zhang, Aiping Fu, Yun-Bo Duan, and Zhide Hu. "Quantitative structure activity relationship study on EC50 of anti-HIV drugs." Chemometrics and Intelligent Laboratory Systems 90, no. 1 (2008): 15–24. http://dx.doi.org/10.1016/j.chemolab.2007.06.011.

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34

Verma, Rajeshwar P, and Corwin Hansch. "Taxane Analogues against Breast Cancer: A Quantitative Structure–Activity Relationship Study." ChemMedChem 3, no. 4 (2008): 642–52. http://dx.doi.org/10.1002/cmdc.200700278.

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35

LI, Yin, and Dan-li XI. "Quantitative structure-activity relationship study on the biodegradation of acid dyestuffs." Journal of Environmental Sciences 19, no. 7 (2007): 800–804. http://dx.doi.org/10.1016/s1001-0742(07)60134-x.

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36

Boiani, Mariana, Hugo Cerecetto, and Mercedes González. "Cytotoxicity of furoxans: quantitative structure-activity relationships study." Il Farmaco 59, no. 5 (2004): 405–12. http://dx.doi.org/10.1016/j.farmac.2003.12.011.

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37

Arief, Ihsanul, Ria Armunanto, and Bambang Setiaji. "STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR)." Indonesian Journal of Chemistry 13, no. 2 (2013): 129–35. http://dx.doi.org/10.22146/ijc.21295.

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Study on anti-HIV activity of diarylaniline derivative compounds by using quantitative structure-activity relationship (QSAR) has been done. The compounds structure and their anti-HIV activities were obtained from literature. Molecular and electronic parameters were calculated by Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. QSAR analysis was performed using multilinear regression method. The result shows that HF method can produce the best model as follows:log EC50 = 46.418 + (99.360 × qC4) - (67.189 × qC9) - (278.869 × qC15

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38

Braña, Miguel F., Ana Gradillas, Angel Gómez, et al. "Synthesis, Biological Activity, and Quantitative Structure−Activity Relationship Study of Azanaphthalimide and Arylnaphthalimide Derivatives." Journal of Medicinal Chemistry 47, no. 9 (2004): 2236–42. http://dx.doi.org/10.1021/jm0310784.

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39

Abdulfatai, Usman, Adamu Uzairu, and Sani Uba. "Molecular docking and quantitative structure-activity relationship study of anticonvulsant activity of aminobenzothiazole derivatives." Beni-Suef University Journal of Basic and Applied Sciences 7, no. 2 (2018): 204–14. http://dx.doi.org/10.1016/j.bjbas.2017.11.002.

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40

Abdulfatai, Usman, Adamu Uzairu, Sani Uba та Juan Ignacio Melo. "Quantitative structure activity relationship study of anticonvulsant activity of α_substituted acetamido-N-benzylacetamide derivatives". Cogent Chemistry 2, № 1 (2016): 1166538. http://dx.doi.org/10.1080/23312009.2016.1166538.

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41

Widiakongko, Priyagung Dhemi, and Karisma Triatmaja. "Toward Novel Antioxidant Drugs: Quantitative Structure-Activity Relationship Study of Eugenol Derivatives." Walisongo Journal of Chemistry 4, no. 2 (2021): 147–54. http://dx.doi.org/10.21580/wjc.v4i2.9228.

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The study of the Quantitative Structure-Activity Relationship (QSAR) of eugenol compound and its derivatives towards antioxidant activities was conducted using electronic and molecular descriptors. These descriptors were generated from semi-empirical chemical computation with PM3 level of theory. The QSAR model in this research could be used to predict novel antioxidant compounds which are more potent. The activity of the compound determined based on the IC50 value (Inhibition Concentration 50%) was linked with the descriptor results that had been calculated in a QSAR equation. The data showed

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42

Saeed, Bahjat A., Kawkab Y. Saour, Rita S. Elias, and Najim A. Al-Masoudi. "Antiviral and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from Curcumin." American Journal of Immunology 6, no. 2 (2010): 25–28. http://dx.doi.org/10.3844/ajisp.2010.25.28.

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43

Saeed, Bahjat A., Kawkab Y. Saour, Rita S. Elias, Najim A. Al-Masoudi, and Paola La Cola. "Antitumor and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from Curcumin." American Journal of Immunology 6, no. 1 (2010): 7–10. http://dx.doi.org/10.3844/ajisp.2010.7.10.

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44

Singh, P., and B. K. Sharma. "Quantitative structure-activity relationship study of benzylsulfanyl imidazoles as cytokine release inhibitors." Journal of Enzyme Inhibition and Medicinal Chemistry 22, no. 1 (2007): 15–21. http://dx.doi.org/10.1080/14756360600952217.

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45

Sugesti, Rahmawita, Komar Sutriah, and Mohammad Khotib. "Quantitative Structure-Activity Relationship Study of Fatty Acid Derivatives as Lubricant Additive." Jurnal Rekayasa Kimia & Lingkungan 19, no. 1 (2024): 64–71. http://dx.doi.org/10.23955/rkl.v19i1.27374.

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Fatty acid compounds and their derivatives have been known in tribology as a source of bio-lubricant raw materials. New compounds were developed computationally to sort out the physical properties of the desired lubricant additive before synthesis in the laboratory. In this study, the correlation between the chemical structure of fatty acid derivative compounds and their physical properties through the quantitative structure-activity relationship (QSAR) using the density functional theory (DFT) was determined. QSAR model resulted in two linear regression equations for the wear rate performance

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46

Zhu, C. M., L. R. Kong, H. Hong, Q. G. Huang, and L. S. Wang. "Acute toxicity of substituted biphenyls todaphnia magnaand quantitative structure‐activity relationship study." Toxicological & Environmental Chemistry 68, no. 3-4 (1999): 267–73. http://dx.doi.org/10.1080/02772249909358661.

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47

Bordás, Barna, Tamás Kömíves, Zoltán Szántó, and Antal Lopata. "Comparative Three-Dimensional Quantitative Structure−Activity Relationship Study of Safeners and Herbicides." Journal of Agricultural and Food Chemistry 48, no. 3 (2000): 926–31. http://dx.doi.org/10.1021/jf990395+.

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48

Shahlaei, Mohsen. "Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study." Chemical Reviews 113, no. 10 (2013): 8093–103. http://dx.doi.org/10.1021/cr3004339.

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49

Guo, Weimin, Wensheng Cai, Xueguang Shao, and Zhongxiao Pan. "Application of genetic stochastic resonance algorithm to quantitative structure–activity relationship study." Chemometrics and Intelligent Laboratory Systems 75, no. 2 (2005): 181–88. http://dx.doi.org/10.1016/j.chemolab.2004.07.004.

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50

Alsenan, Shrooq A., Isra M. Al-Turaiki, and Alaaeldin M. Hafez. "Feature Extraction Methods in Quantitative Structure–Activity Relationship Modeling: A Comparative Study." IEEE Access 8 (2020): 78737–52. http://dx.doi.org/10.1109/access.2020.2990375.

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