In silico identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach

Journal of Advanced Research

Anu R. Melge¹  Tamanna Gandhi¹  C. Gopi Mohan¹ 

[1] Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, Punjab 160 062, India;

关键词: Pharmacophore;    Catalyst;    Calcium channel blocker;    Drug design;    T-type;    HipHop;   

DOI  :  10.1016/j.jare.2016.09.004

来源: DOAJ

【 摘 要 】

Limited progress has been made in the quest to identify both selective and non-toxic T-type calcium channel blocking compounds. The present research work was directed toward slaking the same by identifying the selective three dimensional (3D) pharmacophore map for T-type calcium channel blockers (CCBs). Using HipHop module in the CATALYST 4.10 software, both selective and non-selective HipHop pharmacophore maps for T-type CCBs were developed to identify its important common pharmacophoric features. HipHop pharmacophore map of the selective T-type CCBs contained six different chemical features, namely ring aromatic (R), positive ionizable (P), two hydrophobic aromatic (Y), hydrophobic aliphatic (Z), hydrogen bond acceptor (H) and hydrogen bond donor (D). However, non-selective T-type CCBs contain all the above mentioned features except ring aromatic (R). The present ligand-based pharmacophore mapping approach could thus be utilized in classifying selective vs. non-selective T-type CCBs. Further, the model can be used for virtual screening of several small molecule databases.

【 授权许可】

Unknown