DFT-based QSAR Modelling of Inhibitory Activity of Coumarins and Sulfocoumarins on Carbonic Anhydrase (CA) Isoforms (CA I and CA II)
CURRENT COMPUTER-AIDED DRUG DESIGN, cilt.15, sa.3, ss.243-251, 2019 (SCI-Expanded)
- 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.