ETM and ANN Study for Polysubstituted 2H-Pyran-2-Ones

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Saraçoğlu M., Basaran M. A., Thul P., Sayiner H., Kandemirli S. G., Gupta V. P., ...Daha Fazla

MEDICINAL CHEMISTRY, cilt.9, ss.867-874, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 9
  • Basım Tarihi: 2013
  • Doi Numarası: 10.2174/1573406411309060011
  • Dergi Adı: MEDICINAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.867-874
  • Erciyes Üniversitesi Adresli: Evet

Özet

The structure glutamate pyruvate transaminase (GPT), glutamate oxaloacetate transaminase (GOT), acid phosphatase (ACP), alkaline phosphatase (ALP) and glutamate dehydrogenase (GlDH) activity relationships of 2H-pyran-2-ones polysubstitutes being a new class of hepatoprotective agents have been investigated by means of the Electronic-Topological Method (ETM) and two Statistical Analysis. Molecular fragments specific for active compounds were calculated for 2H-pyran-2-ones polysubstitutes by applying the ETM. QSAR descriptors such as molecular weight, E-HOMO, E-LUMO, Delta E, chemical potential, softness, electrophilicity index, dipole moment, etc were calculated. In order to examine the relationship between independent and dependent variables, both Partial Least Squares Regression and ANNs are employed to determine the relationship since the data set consists of highly nonlinearity and multicolinearity. It is observed that ANN has surpassed both PLS2 and PLS1 in terms of better modeling and validation.

The structure glutamate pyruvate transaminase (GPT), glutamate oxaloacetate transaminase (GOT), acid phosphatase (ACP), alkaline phosphatise (ALP) and glutamate dehydrogenase (GlDH) activity relationships of 2H-pyran-2-ones polysubstitutes being a new class of hepatoprotective agents have been investigated by means of the Electronic-Topological Method (ETM) and Statistical Analysis. Molecular fragments specific for active compounds were calculated for 2H-pyran-2-ones polysubstitutes by applying the ETM. QSAR descriptors such as molecular weight, EHOMO, ELUMO, ?E, chemical potential, softness, electrophilicity index, dipole moment, etc were calculated, both Partial Least Squares Regression and ANNs are employed to determine the relationship between independent variables and dependent variables. It is observed that ANN surpasses PLS2 and PLS1 in terms of better modeling and validation.