Tags

Type your tag names separated by a space and hit enter

3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods.
Eur J Med Chem. 2010 Feb; 45(2):667-81.EJ

Abstract

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on 64 ketoamides as human cathepsin K (CatK) inhibitors, using ROCS ligand-based alignment and receptor-based alignment. Results generated from the ligand-based model were found to be superior to those obtained by the receptor-based model. CoMFA and CoMSIA field distributions are in good agreement with the structural characteristics of the binding groove of CatK, suggesting moderate substitutes at the P1, P2, P3 and P1' may favor the inhibitory activity of ketoamides. These results provide useful information in understanding the structural and chemical features of CatK in designing and finding novel potential CatK inhibitors as osteoporosis therapeutic agents.

Links

Publisher Full Text

Authors+Show Affiliations

Pan X
State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, No 132, Lanhei Road, Kunming 650204, PR China.
Tan N
No affiliation info available
Zeng G
No affiliation info available
Huang H
No affiliation info available
Yan H
No affiliation info available

MeSH

AmidesCathepsin KHumansLigandsModels, MolecularMolecular ConformationProtease InhibitorsQuantitative Structure-Activity Relationship

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

19962796

Citation

Pan, Xulin, et al. "3D QSAR Studies On Ketoamides of Human Cathepsin K Inhibitors Based On Two Different Alignment Methods." European Journal of Medicinal Chemistry, vol. 45, no. 2, 2010, pp. 667-81.
Pan X, Tan N, Zeng G, et al. 3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods. Eur J Med Chem. 2010;45(2):667-81.
Pan, X., Tan, N., Zeng, G., Huang, H., & Yan, H. (2010). 3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods. European Journal of Medicinal Chemistry, 45(2), 667-81. https://doi.org/10.1016/j.ejmech.2009.11.010
Pan X, et al. 3D QSAR Studies On Ketoamides of Human Cathepsin K Inhibitors Based On Two Different Alignment Methods. Eur J Med Chem. 2010;45(2):667-81. PubMed PMID: 19962796.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods. AU - Pan,Xulin, AU - Tan,Ninghua, AU - Zeng,Guangzhi, AU - Huang,Huoqiang, AU - Yan,He, Y1 - 2009/11/11/ PY - 2009/05/31/received PY - 2009/10/28/revised PY - 2009/11/03/accepted PY - 2009/12/8/entrez PY - 2009/12/8/pubmed PY - 2010/4/30/medline SP - 667 EP - 81 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 45 IS - 2 N2 - Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on 64 ketoamides as human cathepsin K (CatK) inhibitors, using ROCS ligand-based alignment and receptor-based alignment. Results generated from the ligand-based model were found to be superior to those obtained by the receptor-based model. CoMFA and CoMSIA field distributions are in good agreement with the structural characteristics of the binding groove of CatK, suggesting moderate substitutes at the P1, P2, P3 and P1' may favor the inhibitory activity of ketoamides. These results provide useful information in understanding the structural and chemical features of CatK in designing and finding novel potential CatK inhibitors as osteoporosis therapeutic agents. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/19962796/3D_QSAR_studies_on_ketoamides_of_human_cathepsin_K_inhibitors_based_on_two_different_alignment_methods_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(09)00580-7 DB - PRIME DP - Unbound Medicine ER -