Electronic-topological study of the structure-activity relationships in a series of steroids with mineralocorticoid binding affinity
ARZNEIMITTEL-FORSCHUNG-DRUG RESEARCH, cilt.53, sa.2, ss.133-138, 2003 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 53 Sayı: 2
- Basım Tarihi: 2003
- Dergi Adı: ARZNEIMITTEL-FORSCHUNG-DRUG RESEARCH
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.133-138
- Hacettepe Üniversitesi Adresli: Evet
Özet
Conformational analysis and quantum chemical calculations were carried out using molecular mechanics (MMP2) and semi-empirical quantum chemistry (CNDO/2) methods for 51 steroid homologues belonging to a series of 17-spirolactones. Matrices called Electronic-Topological Matrices of Conjunction (ETMCs) were formed using data obtained from quantum chemical calculations. A structural fragment of activity was identified in the series of steroids. As seen from the fragment's properties, active compounds are characterized by the presence of two atoms of oxygen, O-1 and O-3, which are situated at a distance of 13.5 Angstrom and possess high negative charges (-0.29 to -0.31 (e) over bar).