- 소염진통성 페나메이트 유도체들의 형태분석
- Conformation of Antiimflammatory Fenamates
- ㆍ 저자명
- 정우태,강기롱,이성희,Chung. Uoo-Tae,Kang. Kee-Long,Lee. Sung-Hee
- ㆍ 간행물명
- 약학회지
- ㆍ 권/호정보
- 1996년|40권 6호|pp.632-639 (8 pages)
- ㆍ 발행정보
- 대한약학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
Most stable conformers of some antiinflammatory fenamates were obtained by conformational free energy change calculations. Conformational energies for the molecules as unhydrate d state were estimated first, and those as hydrated state were calculated then to simulate the molecules in aqueous solution using a hydration shell model. The initial geometries of the molecules were obtained either from X-ray crystallographic data or from homologous molecular fragments. The bond lengths and angles were not varied, but all the torsion angles were varied step by step during the conformational free energy surface searching. The results show that there are several feasible conformations for a compound. And the molecules are somewhat stabilized by hydration (-${delta}G_{hyd}{cong}$13 to 16kcal/mole), but the conformations were not changed significantly by the hydration itself. There seems to be a strong tendency of intramolecular hydrogen bonding between imino hydrogen and carboxyl oxygen of the compounds. As a result, the carboxyl group cannot be rotated freely, and the rotation of the second aromatic ring is the main reason for the conformational variations of the compounds. The ECEPP force fields via the program CONBIO were used throughout this study.