A quantitative structure-activity relationship (QSAR) modeling was carried out for the prediction of inhibitory activity of 1-phenyl[2H]-tetrahydro-triazine-3-one analogues as inhibitors of 5-lipoxygenase. Partial least squares (PLS) algorithm was employed to model the relationships between molecular descriptors and inhibitory activity of molecules using the genetic algorithm (GA) method as variable selection tool. Pre-processing methods such as wavelet transform (WT) were also used to enhance the predictive power of multivariate calibration methods. To evaluate the models applied in this study (PLS, GA-PLS and WT-GA-PLS), the inhibitory activities of several compounds, not included in the modeling procedure, were predicted. The results of models showed high prediction ability with root mean square error of prediction 0.194, 0.161 and 0.140 for PLS, GA-PLS and WT-GA-PLS, respectively. The WT-GA-PLS method was employed to predict the inhibitory activity of the new inhibitor derivatives.
机构:
Univ Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, ArgentinaUniv Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
Andrada, Matias F.
Vega-Hissi, Esteban G.
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Univ Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
Consejo Nacl Invest Cient & Tecn, Ctr Cient Tecnol San Luis, RA-5700 San Luis, ArgentinaUniv Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
Vega-Hissi, Esteban G.
Estrada, Mario R.
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Univ Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, ArgentinaUniv Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
Estrada, Mario R.
Garro Martinez, Juan C.
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Univ Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
Consejo Nacl Invest Cient & Tecn, Ctr Cient Tecnol San Luis, RA-5700 San Luis, ArgentinaUniv Nacl San Luis, Fac Quim Bioquim & Farm, Area Quim Fis, RA-5700 San Luis, Argentina
机构:
Korea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South KoreaKorea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South Korea
Cho, YS
Kim, HS
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Korea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South KoreaKorea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South Korea
Kim, HS
Kim, CH
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Korea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South KoreaKorea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South Korea
Kim, CH
Cheon, HG
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Korea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South KoreaKorea Res Inst Chem Technol, Div Med Sci, Lab Mol Pharmacol & Physiol, Taejon 305600, South Korea
机构:
Tecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Stephanie Ley-Martinez, Jaqueline
Erick Ortega-Valencia, Jose
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Tecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Erick Ortega-Valencia, Jose
Garcia-Barradas, Oscar
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Univ Veracruzana, Inst Quim Aplicada, Av Dr Luis Castelazo S-N, Xalapa Enriquez 91190, Veracruz, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Garcia-Barradas, Oscar
Jimenez-Fernandez, Maribel
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Univ Veracruzana, Ctr Invest & Desarrollo Alimentos, Av Dr Luis Castelazo S-N, Xalapa Enriquez 91190, Veracruz, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Jimenez-Fernandez, Maribel
Uribe-Lam, Esmeralda
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Tecnol Monterrey, Escuela Ingn & Ciencias, Epigmenio Gonzalez 500, Queretaro 76130, Queretaro, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Uribe-Lam, Esmeralda
Ivan Vencedor-Meraz, Carlos
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Genolife Informac Vida SAPI CV, Res & Dev Dept, Blvd Paseo Rio Sonora, Hermosillo 83270, Sonora, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
Ivan Vencedor-Meraz, Carlos
Oliva-Ramirez, Jacqueline
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Tecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, MexicoTecnol Monterrey, Lab Ingn Superficies, Escuela Ingn & Ciencias, Av Lago de Guadalupe Km 3-5, Ciudad Lopez Mateos 52926, Mexico
机构:
FED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZILFED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZIL
ALBUQUERQUE, MG
RODRIGUES, CR
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FED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZILFED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZIL
RODRIGUES, CR
DEALENCASTRO, RB
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FED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZILFED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZIL
DEALENCASTRO, RB
BARREIRO, EJ
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FED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZILFED UNIV RIO DE JANEIRO,FAC FARM,DEPT TECNOL PHARMACEUT,AVALIACAO & SINTESE SUBST BIOAT LAB,BR-21944910 RIO JANEIRO,BRAZIL