Tags

Type your tag names separated by a space and hit enter

CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists.
Bioorg Med Chem. 2004 Aug 01; 12(15):3977-85.BM

Abstract

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series of N(1)-arylsulfonylindole compounds as 5-HT(6) antagonists. Evaluation of 20 compounds served to establish the models. The lowest energy conformer of compound 1 obtained from random search was used as template for alignment. The best predictions were obtained with CoMFA standard model (q2 = 0.643, r2 = 0.939) and with CoMSIA combined steric, electrostatic, hydrophobic, and hydrogen bond acceptor fields (q2 = 0.584, r2 = 0.902). Both the models were validated by an external test set of eight compounds giving satisfactory predictive r2 values of 0.604 and 0.654, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps can be used for further design of specific 5-HT(6) antagonists.

Authors+Show Affiliations

Doddareddy MR
Biochemicals Research Center, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul 130-650, South Korea.
Cho YS
No affiliation info available
Koh HY
No affiliation info available
Pae AN
No affiliation info available

MeSH

IndolesModels, MolecularMolecular StructureQuantitative Structure-Activity RelationshipReceptors, SerotoninSerotonin Antagonists

Pub Type(s)

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

Language

eng

PubMed ID

15246074

Citation

Doddareddy, Munikumar Reddy, et al. "CoMFA and CoMSIA 3D QSAR Analysis On N1-arylsulfonylindole Compounds as 5-HT6 Antagonists." Bioorganic & Medicinal Chemistry, vol. 12, no. 15, 2004, pp. 3977-85.
Doddareddy MR, Cho YS, Koh HY, et al. CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists. Bioorg Med Chem. 2004;12(15):3977-85.
Doddareddy, M. R., Cho, Y. S., Koh, H. Y., & Pae, A. N. (2004). CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists. Bioorganic & Medicinal Chemistry, 12(15), 3977-85.
Doddareddy MR, et al. CoMFA and CoMSIA 3D QSAR Analysis On N1-arylsulfonylindole Compounds as 5-HT6 Antagonists. Bioorg Med Chem. 2004 Aug 1;12(15):3977-85. PubMed PMID: 15246074.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists. AU - Doddareddy,Munikumar Reddy, AU - Cho,Yong Seo, AU - Koh,Hun Yeong, AU - Pae,Ae Nim, PY - 2004/05/11/received PY - 2004/06/02/revised PY - 2004/06/03/accepted PY - 2004/7/13/pubmed PY - 2005/2/11/medline PY - 2004/7/13/entrez SP - 3977 EP - 85 JF - Bioorganic & medicinal chemistry JO - Bioorg Med Chem VL - 12 IS - 15 N2 - Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series of N(1)-arylsulfonylindole compounds as 5-HT(6) antagonists. Evaluation of 20 compounds served to establish the models. The lowest energy conformer of compound 1 obtained from random search was used as template for alignment. The best predictions were obtained with CoMFA standard model (q2 = 0.643, r2 = 0.939) and with CoMSIA combined steric, electrostatic, hydrophobic, and hydrogen bond acceptor fields (q2 = 0.584, r2 = 0.902). Both the models were validated by an external test set of eight compounds giving satisfactory predictive r2 values of 0.604 and 0.654, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps can be used for further design of specific 5-HT(6) antagonists. SN - 0968-0896 UR - https://www.unboundmedicine.com/medline/citation/15246074/CoMFA_and_CoMSIA_3D_QSAR_analysis_on_N1_arylsulfonylindole_compounds_as_5_HT6_antagonists_ DB - PRIME DP - Unbound Medicine ER -