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KMID : 0903520070500020127
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2007 Volume.50 No. 2 p.127 ~ p.131
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Molecular Holographic QSAR Analysis on the Bonding Affinity Constants between Nicotin Acetylcholine Receptors and New 3-Benzylidenemyosmine Analogues and Molecular Design
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Jang Seok-Chan
Seong Nak-Do
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Abstract
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The molecular design and holographic (H) quantitative structure-activity relationships (HQSARs) on the binding affinity constants between new 3-benzylidenemyosmine analogues and nicotin acetylcholine receptors (nAChRs) of American cockroach (Periplaneta. americana L.) were studied quantitatively. The optimized HQSAR model (IV-2) for the binding affinity constants was derived from fragment distinction of hydrogene atoms in fragment size, 5~8 bin. The statistical results of the HQSAR model (IVI-2) exhibited the best predictability and fitness for the binding affinity constants based on the cross-validated value (q2= 0.507) and non cross-validated value (r2 ncv.= 0.944). From the graphical analyses of atomic contribution maps, it was revealed that the binding affinity constants depends upon the anabaseine ring in molecule and the most active compounds were designed by optimized HQSAR model (VI-2).
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KEYWORD
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3-benzylidenemyosmine analogues, nicotinic acetylcholine receptors (nAChRs), HQSAR model, affinity constant, molecular design
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