소염진통성 페나메이트 유도체들의 형태분석

• 영문명: Conformation of Antiinflammatory Fenamates
• 발행기관: 대한약학회
• 저자명: 정우태(Uoo Tae Chung) 강기롱(Kee Long Kang) 이성희(Sung Hee Lee)
• 간행물 정보: 『약학회지』제40권 제6호 (1996년), 632~639쪽, 전체 8쪽
• 주제분류: 의약학 > 기타의약학
• 파일형태: PDF
• 발행일자: 1996.12.31

영문 초록

Most stable conformers of some antiinflammatory fenamates were obtained by conformational free energy change calculations. Conformational energies for the molecules as unhydrated 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 (-deltaGhyd=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.

키워드

Fenamates Conformation Hydrogen bond Hydration.