3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA).
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.
Jeong
Jin Ah
JA
Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University, Seoul 130-701, Republic of Korea.
Cho
Haelim
H
Jung
Soo Yeon
SY
Kang
Han Byul
HB
Park
Jin Yeong
JY
Kim
Jungahn
J
Choo
Dong Joon
DJ
Lee
Jae Yeol
JY
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
D002121:Calcium Channel Blockers; D020747:Calcium Channels, T-Type; C549128:KYS 05090; D011799:Quinazolines