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3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach.
Bioorg Med Chem Lett. 2006 Apr 01; 16(7):1821-7.BM

Abstract

3D-QSAR analysis has been performed on a series of previously synthesized benzonitrile derivatives, which were screened as farnesyltransferase inhibitors, using comparative molecular field analysis (CoMFA) with partial least-square fit to predict the steric and electrostatic molecular field interactions for the activity. The CoMFA study was carried out using a training set of 34 compounds. The predictive ability of the model developed was assessed using a test set of eight compounds (r(pred)(2) as high as 0.770). The analyzed 3D-QSAR CoMFA model has demonstrated a good fit, having r(2) value of 0.991 and cross-validated coefficient q(2) value as 0.619. The analysis of CoMFA contour maps provided insight into the possible modification of the molecules for better activity.

Authors+Show Affiliations

Puntambekar D
Pharmacy Department, Faculty of Technology and Engineering, The M.S. University of Baroda, Vadodara 390 001, India.
Giridhar R
No affiliation info available
Yadav MR
No affiliation info available

MeSH

Enzyme InhibitorsFarnesyltranstransferaseModels, MolecularQuantitative Structure-Activity RelationshipStatic Electricity

Pub Type(s)

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

Language

eng

PubMed ID

16455255

Citation

Puntambekar, Devendra, et al. "3D-QSAR Studies of Farnesyltransferase Inhibitors: a Comparative Molecular Field Analysis Approach." Bioorganic & Medicinal Chemistry Letters, vol. 16, no. 7, 2006, pp. 1821-7.
Puntambekar D, Giridhar R, Yadav MR. 3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach. Bioorg Med Chem Lett. 2006;16(7):1821-7.
Puntambekar, D., Giridhar, R., & Yadav, M. R. (2006). 3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach. Bioorganic & Medicinal Chemistry Letters, 16(7), 1821-7.
Puntambekar D, Giridhar R, Yadav MR. 3D-QSAR Studies of Farnesyltransferase Inhibitors: a Comparative Molecular Field Analysis Approach. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1821-7. PubMed PMID: 16455255.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach. AU - Puntambekar,Devendra, AU - Giridhar,Rajani, AU - Yadav,Mange Ram, Y1 - 2006/02/07/ PY - 2005/10/25/received PY - 2005/12/17/revised PY - 2006/01/05/accepted PY - 2006/2/4/pubmed PY - 2006/7/20/medline PY - 2006/2/4/entrez SP - 1821 EP - 7 JF - Bioorganic & medicinal chemistry letters JO - Bioorg Med Chem Lett VL - 16 IS - 7 N2 - 3D-QSAR analysis has been performed on a series of previously synthesized benzonitrile derivatives, which were screened as farnesyltransferase inhibitors, using comparative molecular field analysis (CoMFA) with partial least-square fit to predict the steric and electrostatic molecular field interactions for the activity. The CoMFA study was carried out using a training set of 34 compounds. The predictive ability of the model developed was assessed using a test set of eight compounds (r(pred)(2) as high as 0.770). The analyzed 3D-QSAR CoMFA model has demonstrated a good fit, having r(2) value of 0.991 and cross-validated coefficient q(2) value as 0.619. The analysis of CoMFA contour maps provided insight into the possible modification of the molecules for better activity. SN - 0960-894X UR - https://www.unboundmedicine.com/medline/citation/16455255/3D_QSAR_studies_of_farnesyltransferase_inhibitors:_a_comparative_molecular_field_analysis_approach_ DB - PRIME DP - Unbound Medicine ER -