Abadi RSK, Alizadehdakhel A, Paskiabei ST. A DFT and QSAR study of several sulfonamide derivatives in gas and solvent. J Korean Chem Soc, 2016; 60:225-34. https://doi.org/10.5012/jkcs.2016.60.4.225 |
|
Andrzejewska W, Wilkowska M, Chrab?szczewska M, Kozak M. The study of complexation between dicationic surfactants and the DNA duplex using structural and spectroscopic methods. RSC Adv, 2017; 7:26006-18. https://doi.org/10.1039/C6RA24978G |
|
Bari SB, Haswani NG. Design, synthesis and molecular docking study of thienopyrimidin-4(3H)-thiones as antifungal agents. J Saudi Chem Soc, 2017; 21:S264-74. https://doi.org/10.1016/j.jscs.2014.02.011 |
|
Brycki B, Szulc A, Koenig H, Kowalczyk I, Pospieszny T, Górka S. Effect of the alkyl chain length on micelle formation for bis(N-alkylN,N-dimethylethylammonium)ether dibromides. Comptes Rendus Chim, 2019; 22:386-92. https://doi.org/10.1016/j.crci.2019.04.002 |
|
Bunton CA, Robinson L, Stam MF, Schaak J. Catalysis of nucleophilic substitutions by micelles of dicationic detergents. J Org Chem, 1971; 36:2346-50. https://doi.org/10.1021/jo00815a033 |
|
Cassani S, Gramatica P. Identification of potential PBT behavior of personal care products by structural approaches. Sustain Chem Pharm, 2015; 1:19-27. https://doi.org/10.1016/j.scp.2015.10.002 |
|
?iri? Zdravkovi? S, Pavlovi? M, Apostlovi? S, Kora?evi? G, Šalinger Martinovi? S, Stanojevi? D, Sokolovi? D, Veselinovi? AM. Development and design of novel cardiovascular therapeutics based on Rho kinase inhibition-in silico approach. Comput Biol Chem, 2019; 79:55-62. https://doi.org/10.1016/j.compbiolchem.2019.01.007 |
|
Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep, 2017; 7:1-13. https://doi.org/10.1038/srep42717 |
|
Devinsky F, Lacko I, Bittererova F, Mlynarcik D. Quaternary ammonium salts XVIII. Preparation and relationship between structure, IR spectral characteristics, and antimicrobial activity of some new bis-quaternary isosters of 1, 5-pentanediammonium dibromides. Chem Pap, 1987; 41:803-14. |
|
Devinsky F, Lacko I, Mlynarcik D, Racansky V, Krasnec L. Relationship Between critical micelle concentrations and minimum inhibitory concentrations for some non-aromatic quaternary ammonium salts and amine oxides. Tenside Deterg, 1985; 22:10-5. https://doi.org/10.1515/tsd-1985-220105 |
|
Gadaleta D, Mangiatordi GF, Catto M, Carotti A, Nicolotti O. Applicability domain for QSAR models. Int J Quant Struct Relat, 2016; 1:45-63. https://doi.org/10.4018/IJQSPR.2016010102 |
|
Gramatica P, Cassani S, Chirico N. QSARINS-chem: insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J Comput Chem, 2014; 35:1036-44. https://doi.org/10.1002/jcc.23576 |
|
Gramatica P, Chirico N, Papa E, Cassani S, Kovarich S. QSARINS: a new software for the development, analysis, and validation of QSAR MLR models. J Comput Chem, 2013; 34:2121-32. https://doi.org/10.1002/jcc.23361 |
|
Kamiya Y, Omura A, Hayasaka R, Saito R, Sano I, Handa K, Ohori J, Kitajima M, Shono F, Funatsu K, Yamazaki H. Prediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning. Biochem Pharmacol, 2021; 192:114749. https://doi.org/10.1016/j.bcp.2021.114749 |
|
Kovalishyn V, Grouleff J, Semenyuta I, Sinenko VO, Slivchuk SR, Hodyna D, Brovarets V, Blagodatny V, Poda G, Tetko IV, Metelytsia L. Rational design of isonicotinic acid hydrazide derivatives with antitubercular activity: machine learning, molecular docking, synthesis and biological testing. Chem Biol Drug Des, 2018; 92:1272-8. https://doi.org/10.1111/cbdd.13188 |
|
Melville JL, Hirst JD. TMACC: interpretable correlation descriptors for quantitative structure-activity relationships. J Chem Inf Model, 2007; 47:626-34. https://doi.org/10.1021/ci6004178 |
|
Moriwaki H, Tian YS, Kawashita N, Takagi T. Mordred: a molecular descriptor calculator. J Cheminform, 2018; 10:1-14. https://doi.org/10.1186/s13321-018-0258-y |
|
Negm NA, El Farargy AF, Youssif MA, Mohamed S, Said MM. Antibacterial evaluation of cationic surfactants. Househ Pers Care Today, 2014; 9:48-53. |
|
Pérez L, Garcia MT, Ribosa I, Vinardell MP, Manresa A, Infante MR. Biological properties of arginine-based gemini cationic surfactants. Environ Toxicol Chem, 2002; 21:1279-85. https://doi.org/10.1002/etc.5620210624 |
|
Piccione D, Mirabelli S, Minto N, Bouklas T. Difficult but not impossible: in search of an anti-candida vaccine. Curr Trop Med Rep, 2019; 6:42-9. https://doi.org/10.1007/s40475-019-00173-2 |
|
Prabhakar Y, Rawal R, Gupta M, Solomon V, Katti S. Topological descriptors in modeling the HIV inhibitory activity of 2-aryl-3- pyridylthiazolidin-4-ones. Comb Chem High Throughput Screen, 2005; 8:431-7. https://doi.org/10.2174/1386207054546531 |
|
Puzyn T, Leszczynski J, Cronin MTD. Recent advances in QSAR studies. Methods and applications. Springer, Dordrecht, The Netherlands; New York, NY, pp 3 -11, 2010. https://doi.org/10.1007/978-1-4020-9783-6 |
|
Roy K, Kar S, Das RN. A primer on QSAR/QSPR modeling: fundamental concepts. SpringerBriefs in Molecular Science, Springer, Cham, Switzerland, 2015. https://doi.org/10.1007/978-3-319-17281-1 |
|
Setiawan E, Wijaya K, Mudasir M. Generic QSPR study for predicting critical micelle concentration of gemini cationic surfactants using the online chemical modeling environment (OCHEM). In: AIP Conference Proceedings, 2021a, vol. 2349, pp 020027. https://doi.org/10.1063/5.0051623 |
|
Setiawan E, Wijaya K, Mudasir M. QSAR modeling for predicting the antifungal activities of gemini imidazolium surfactants against Candida albicans using GA-MLR methods. J Appl Pharm Sci, 2021b; 11:022-7. |
|
Shukla D, Tyagi VK. Cationic gemini surfactants: a review. J Oleo Sci, 2006; 55:381-90. https://doi.org/10.5650/jos.55.381 |
|
Tiwari P, Singh VK. Computer assisted drug designing : quantitative structure activity relationship studies on mono- and bisthiazolium salts having potent antimalarial activity. Int J Sci Res Publ, 2017; 7:213-35. |
|
Tyagi S, Tyagi VK. Novel cationic gemini surfactants and methods for determination of their antimicrobial activity-review. Tenside Surfactants Deterg, 2014; 51:379-86. https://doi.org/10.3139/113.110319 |
|
Veerasamy R, Rajak H, Jain A, Sivadasan S, Varghese CP, Agrawal RK. Validation of QSAR models-strategies and importance. Int J Drug Des Discovery, 2011; 2:511-9. |