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KMID : 0370220100540040300
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Yakhak Hoeji
2010 Volume.54 No. 4 p.300 ~ p.308
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Interactions of Tricyclic Isoxazole Analogues with -Adrenoceptor by Homology Modeling
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Choi Kyoung-Seob
Kang Na-Na
Myung Pyung-Keun
Seong Nak-Do
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Abstract
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Adrenoceptor has been considered to be an important target in psychiatric disorders. Based on x-ray structures of bovine rhodopsin, we established homology model of -adrenoceptor (ADA2C_rat) and then analyzed docking from binding model of receptor-ligand complex with high-active compound No.29 in tricyclic isoxazole analogues (1-30). We observed that the N (1.907 ) and O (1.712 ) atoms of isoxazole ring on the docked ligand (No.29) formed H-bonding interaction with O-H of Ser5.32 and carmeron phenyl ring centroid of tricyclic isoxazole formed interaction at 3.342 distance with phenyl ring centroid of Phe6.52. According to predictions of blood-brain distribution (logBB) through penetration of blood-brain barrie (BBB) and polar surface area (PSA) of the ligands, the high-active compound No.29 has values of logBB=-0.203, PSA=67.50, respectively. These results suggest that the high-active compound No.29 is a novel anti-depressant with the characteristics such as dopamine and serotonin.
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KEYWORD
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tricyclic isoxazoles, adrenoreceptor, homology modeling, blood-brain distribution (logBB), polar surface area (PSA)
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