Conformational Analysis of Bisphosphonate/Calcium Complex
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概要
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Conformational analysis of three types of pamidronate/calcium (Ca) complex model was performed using a molecular mechanics method with a standard MM3 force field. Three types of pamidronate/Ca-complexes were designed. Namely, one calcium atom was connected to two oxygen atoms of different P-O bonds [Ca-complex (I)], one calcium atom was connected to two oxygen atoms of the same P-O bond at one end of the molecule [Ca-complex (II)], and one calcium atom was connected to two oxygen atoms of the same P-O bond at both ends of the molecule [Ca-complex (III)]. Three-dimensional imaging clearly showed the steric conformation of each compound. Ca-complex (I) showed the lowest steric energy and Ca-complex (III) showed the highest steric energy among the three types of Ca-complexes. The Ca-O bond lengths of Ca-complexes (II) and (III) were shorter than that of Ca-complex (I). The P-O bond lengths of Ca-complexes (II) and (III) were longer than that of Ca-complex (I). The O-Ca-O dihedral angles of Ca-complexes (II) and (III) decreased approximately 30% from that of Ca-complex (I). These data suggested that the Ca-complex (I) was most stable and that the structure of Ca-complex (I) had the highest possibility when pamidronate reacted with a calcium atom. The structure of Ca-complex (III) has the lowest possibility. The present results revealed the stable structures of Ca-complexes using molecular mechanics calculations, a useful tool for obtaining geometrical information about molecules.
著者
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Okada Hiroyuki
Department Of Cardiology Musashino Red Cross Hospital
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Suzuki Sen-Ichi
Departments of Oral Pathology, Nihon University School of Dentistry at Matsudo
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Kamasaki Naoto
Departments of Maxillofacial Surgery, Nihon University School of Dentistry at Matsudo
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Hayakawa Tohru
Department Of Appilied Biology Faculty Of Textile Science Kyoto Institute Of Technology
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Yamamoto Hirotsugu
Department of Optical Science and Technology, Faculty of Engineering, The University of Tokushima, 2-1, Minamijosanjima-cho, Tokushima 770-8506, Japan
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Yamamoto Hirotsugu
Departments of Oral Pathology, Nihon University School of Dentistry at Matsudo
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