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3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA).
Bioorg Med Chem Lett. 2010 Jan 01; 20(1):38-41.BM

Abstract

A comparative molecular similarity indices analysis (CoMSIA) of a set of 42 3,4-dihydroquinazolines have been performed to find out the pharmacophore elements for T-type calcium channel blocking activity. The most potent compound, 33 (KYS05090) was used to align the molecules. As a result, we obtained 3D QSAR model which provided good predictivity for the training set (q(2)=0.642, r(2)=0.874) and the test set (r(pred)(2)=0.884). This model would guide the design of new chemical entities potentially having high potency.

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Authors+Show Affiliations

Jeong JA
Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University, Seoul 130-701, Republic of Korea.
Cho H
No affiliation info available
Jung SY
No affiliation info available
Kang HB
No affiliation info available
Park JY
No affiliation info available
Kim J
No affiliation info available
Choo DJ
No affiliation info available
Lee JY
No affiliation info available

MeSH

Calcium Channel BlockersCalcium Channels, T-TypeDrug DesignLeast-Squares AnalysisModels, ChemicalMolecular ConformationQuantitative Structure-Activity RelationshipQuinazolines

Pub Type(s)

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

Language

eng

PubMed ID

19951839

Citation

Jeong, Jin Ah, et al. "3D QSAR Studies On 3,4-dihydroquinazolines as T-type Calcium Channel Blocker By Comparative Molecular Similarity Indices Analysis (CoMSIA)." Bioorganic & Medicinal Chemistry Letters, vol. 20, no. 1, 2010, pp. 38-41.
Jeong JA, Cho H, Jung SY, et al. 3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA). Bioorg Med Chem Lett. 2010;20(1):38-41.
Jeong, J. A., Cho, H., Jung, S. Y., Kang, H. B., Park, J. Y., Kim, J., Choo, D. J., & Lee, J. Y. (2010). 3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA). Bioorganic & Medicinal Chemistry Letters, 20(1), 38-41. https://doi.org/10.1016/j.bmcl.2009.11.049
Jeong JA, et al. 3D QSAR Studies On 3,4-dihydroquinazolines as T-type Calcium Channel Blocker By Comparative Molecular Similarity Indices Analysis (CoMSIA). Bioorg Med Chem Lett. 2010 Jan 1;20(1):38-41. PubMed PMID: 19951839.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA). AU - Jeong,Jin Ah, AU - Cho,Haelim, AU - Jung,Soo Yeon, AU - Kang,Han Byul, AU - Park,Jin Yeong, AU - Kim,Jungahn, AU - Choo,Dong Joon, AU - Lee,Jae Yeol, Y1 - 2009/11/15/ PY - 2009/07/24/received PY - 2009/10/07/revised PY - 2009/11/12/accepted PY - 2009/12/3/entrez PY - 2009/12/3/pubmed PY - 2010/5/7/medline SP - 38 EP - 41 JF - Bioorganic & medicinal chemistry letters JO - Bioorg Med Chem Lett VL - 20 IS - 1 N2 - A comparative molecular similarity indices analysis (CoMSIA) of a set of 42 3,4-dihydroquinazolines have been performed to find out the pharmacophore elements for T-type calcium channel blocking activity. The most potent compound, 33 (KYS05090) was used to align the molecules. As a result, we obtained 3D QSAR model which provided good predictivity for the training set (q(2)=0.642, r(2)=0.874) and the test set (r(pred)(2)=0.884). This model would guide the design of new chemical entities potentially having high potency. SN - 1464-3405 UR - https://www.unboundmedicine.com/medline/citation/19951839/3D_QSAR_studies_on_34_dihydroquinazolines_as_T_type_calcium_channel_blocker_by_comparative_molecular_similarity_indices_analysis__CoMSIA__ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0960-894X(09)01619-9 DB - PRIME DP - Unbound Medicine ER -