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3D QSAR studies of AChE inhibitors based on molecular docking scores and CoMFA.
Bioorg Med Chem Lett. 2006 Dec 15; 16(24):6277-80.BM

Abstract

Three-dimensional quantitative structure-activity relationship (3D QSAR) studies were performed on acetylcholinesterase (AChE) inhibitors, based on molecular docking scores obtained by using FlexX and FlexiDock and comparative molecular field analysis (CoMFA). The docking scores were used as molecular descriptors along with the steric and electrostatic field values of CoMFA, for partial least square (PLS) analysis. The high leave one out (LOO) cross-validated correlation coefficient (q(2)=0.714) reveals that the model is a useful tool for the prediction of test set as well as newly designed structures against AChE activity. The superimposed CoMFA models on the receptor site of AChE are guiding the design of potential inhibitory structures directed against AChE activity.

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Authors+Show Affiliations

Akula N
Department of Biochemistry and Molecular Biology, Georgetown University Medical Center, Washington, DC 20057, USA.
Lecanu L
No affiliation info available
Greeson J
No affiliation info available
Papadopoulos V
No affiliation info available

MeSH

AcetylcholinesteraseCholinesterase InhibitorsModels, MolecularProtein ConformationQuantitative Structure-Activity RelationshipStatic ElectricityStructure-Activity Relationship

Pub Type(s)

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

Language

eng

PubMed ID

17049234

Citation

Akula, Nagaraju, et al. "3D QSAR Studies of AChE Inhibitors Based On Molecular Docking Scores and CoMFA." Bioorganic & Medicinal Chemistry Letters, vol. 16, no. 24, 2006, pp. 6277-80.
Akula N, Lecanu L, Greeson J, et al. 3D QSAR studies of AChE inhibitors based on molecular docking scores and CoMFA. Bioorg Med Chem Lett. 2006;16(24):6277-80.
Akula, N., Lecanu, L., Greeson, J., & Papadopoulos, V. (2006). 3D QSAR studies of AChE inhibitors based on molecular docking scores and CoMFA. Bioorganic & Medicinal Chemistry Letters, 16(24), 6277-80.
Akula N, et al. 3D QSAR Studies of AChE Inhibitors Based On Molecular Docking Scores and CoMFA. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6277-80. PubMed PMID: 17049234.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D QSAR studies of AChE inhibitors based on molecular docking scores and CoMFA. AU - Akula,Nagaraju, AU - Lecanu,Laurent, AU - Greeson,Janet, AU - Papadopoulos,Vassilios, Y1 - 2006/10/16/ PY - 2006/07/21/received PY - 2006/08/25/revised PY - 2006/09/07/accepted PY - 2006/10/20/pubmed PY - 2007/2/17/medline PY - 2006/10/20/entrez SP - 6277 EP - 80 JF - Bioorganic & medicinal chemistry letters JO - Bioorg Med Chem Lett VL - 16 IS - 24 N2 - Three-dimensional quantitative structure-activity relationship (3D QSAR) studies were performed on acetylcholinesterase (AChE) inhibitors, based on molecular docking scores obtained by using FlexX and FlexiDock and comparative molecular field analysis (CoMFA). The docking scores were used as molecular descriptors along with the steric and electrostatic field values of CoMFA, for partial least square (PLS) analysis. The high leave one out (LOO) cross-validated correlation coefficient (q(2)=0.714) reveals that the model is a useful tool for the prediction of test set as well as newly designed structures against AChE activity. The superimposed CoMFA models on the receptor site of AChE are guiding the design of potential inhibitory structures directed against AChE activity. SN - 0960-894X UR - https://www.unboundmedicine.com/medline/citation/17049234/3D_QSAR_studies_of_AChE_inhibitors_based_on_molecular_docking_scores_and_CoMFA_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0960-894X(06)01074-2 DB - PRIME DP - Unbound Medicine ER -