Pharmacophore identification of KSP inhibitors

Fei Liu; Qi-Dong You; Ya-Dong Chen

doi:10.1016/j.bmcl.2006.10.083

Pharmacophore identification of KSP inhibitors

Bioorg Med Chem Lett. 2007 Feb 1;17(3):722-6. doi: 10.1016/j.bmcl.2006.10.083. Epub 2006 Nov 1.

Authors

Fei Liu¹, Qi-Dong You, Ya-Dong Chen

Affiliation

¹ Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China.

PMID: 17095225
DOI: 10.1016/j.bmcl.2006.10.083

Abstract

A three-dimensional pharmacophore model was developed based on 25 currently available KSP (kinesin spindle protein) inhibitors in Catalyst software package. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, one aromatic ring, and one hydrophobic group), has a correlation coefficient of 0.965. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.

MeSH terms

Artificial Intelligence
Catalysis
Computational Biology
Drug Design
Drug Evaluation, Preclinical
Hydrogen Bonding
Kinesins / antagonists & inhibitors*
Models, Molecular
Monte Carlo Method
Structure-Activity Relationship

Substances

KIF11 protein, human
Kinesins