Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (06): 485-490.doi: 10.3866/PKU.WHXB19960602

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Quantitative Structure-activity Relationships for μ-conotoxin GIIIA and its Derivatives

Ding Xiao-Qin,Chen Chang-Ying,Li Yu-Lin,Chen Ji-Sheng,Luo Yu,Lai Lu-Hua,Xu Xiao-Jie   

  1. Peking Institute of Pharmaceutical Chemistry,Beijing 102205|Institute of Physical Chemistry,Peking University, 100871
  • Received:1995-04-18 Revised:1996-01-15 Published:1996-06-15
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Abstract:

The μ-conotoxins block ion flux through voltage-dependent sodium channels in skeletal and in electric organs with high selectivity. We have studied the quantitative structure-activity relationships and developed a QSAR model of μ- conotoxin and its 17 derivatives by means of the descriptor scales Z1, Z2, and Z3 and the multivariate data analytical method PLS (Partial Least Squares in latent variable). The cross-validated R2 of the QSAR model is 0.813 and the correlation coefficient of yexp. and ypre. is 0.903. The QSARs indicate that 6 different amino acid positions (13, 19, 2, l2, 9, 17) may be of importance, where the guanidine group in the position No.13 and the large number ofpositive charges may be of great importance in the contribution to the activity.

Key words: μ-conotoxin, PLS, QSAR, Sodium Channel, Polypeptide