title: 3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA).
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.
authors: Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University, Seoul 130-701, Republic of Korea.
authors: Jin Ah
authors: JA
authors: Jeong
authors: Haelim
authors: H
authors: Cho
authors: Soo Yeon
authors: SY
authors: Jung
authors: Han Byul
authors: HB
authors: Kang
authors: Jin Yeong
authors: JY
authors: Park
authors: Jungahn
authors: J
authors: Kim
authors: Dong Joon
authors: DJ
authors: Choo
authors: Jae Yeol
authors: JY
authors: Lee
mesh_terms: D002121:Calcium Channel Blockers / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D020747:Calcium Channels, T-Type / Q000737:chemistry* / Q000378:metabolism; D015195:Drug Design; D016018:Least-Squares Analysis; D008956:Models, Chemical; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D011799:Quinazolines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D002121:Calcium Channel Blockers; D020747:Calcium Channels, T-Type; C549128:KYS 05090; D011799:Quinazolines