4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method


Tuzun B., YAVUZ S. C. , Sabanci N., SARIPINAR E.

CURRENT COMPUTER-AIDED DRUG DESIGN, cilt.14, ss.370-384, 2018 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 14 Konu: 4
  • Basım Tarihi: 2018
  • Doi Numarası: 10.2174/1573409914666180514094202
  • Dergi Adı: CURRENT COMPUTER-AIDED DRUG DESIGN
  • Sayfa Sayısı: ss.370-384

Özet

Introduction: In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the Electron Conformational Matrices of Congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance. A parameter pool was generated considering the obtained pharmacophore.