DFT-based QSAR Modelling of Inhibitory Activity of Coumarins and Sulfocoumarins on Carbonic Anhydrase (CA) Isoforms (CA I and CA II)

EROĞLU E.

CURRENT COMPUTER-AIDED DRUG DESIGN, cilt.15, sa.3, ss.243-251, 2019 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 3
  • Basım Tarihi: 2019
  • Doi Numarası: 10.2174/1573409915666181211112828
  • Dergi Adı: CURRENT COMPUTER-AIDED DRUG DESIGN
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.243-251
  • Anahtar Kelimeler: QSAR, Coumarins, Carbonic anhydrase, isozyme selectivity, frontier orbitals, Multiple Linear Regression (MLR), DPI, drug design, ACUTE MOUNTAIN-SICKNESS, ACETAZOLAMIDE, DERIVATIVES, POTENT
  • Akdeniz Üniversitesi Adresli: Evet

Özet

Objective: We present three robust, validated and statistically significant quantitative structure-activity relationship (QSAR) models, which deal with the calculated molecular descriptors and experimental inhibition constant (K-i) of 42 coumarin and sulfocoumarin derivatives measured against CA I and II isoforms.