Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (12): 1090-1096.doi: 10.3866/PKU.WHXB19971207

• ARTICLE • Previous Articles     Next Articles

3D-QSAR and Pharmacophore Modeling of Growth Hormone Secretagogues

Liu Liang,Wang Ren-Xiao,Lai Lu-Hua,Li Chong-Xi   

  1. College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:1997-03-18 Revised:1997-05-28 Published:1997-12-15
  • Contact: Lai Lu-Hua

Abstract:

Comparative molecular field analysis (CoMFA) was applied to the quantitative structure-activity relationship studies of growth hormone secretagogues. The final model is highly predictive, and the active conformation of this series of compounds was derived based on the model. This speculated active conformation was then imposed on the conformations of two known bioactive peptides by distance-comparision (DISCO) analysis to find a reasonable pharmacophore. It was shown that the amino group on L-692, 429 is a hydrogen bond donor while the tetrazole ring is a hydrogen bond acceptor, and, A ring and C ring are main hydrophobic cores.

Key words: Growth hormone secretagogue, CoMFA, DISCO, Pharmacophore, Peptide mimetics