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In Silico Identification of T-type Calcium Channel Blockers: A ligand-based Pharmacophore Mapping Approach

Publication Type : Journal Article

Thematic Areas : Nanosciences and Molecular Medicine

Publisher : Journal of Advanced Research,

Source : Journal of Advanced Research, Volume 7, Number 6, p.931-944 (2016)

Url : https://www.scopus.com/inward/record.uri?eid=2-s2.0-84989203097&partnerID=40&md5=47ff2c28b8611ed16737583b7f7cc764

School : Center for Nanosciences

Center : Amrita Center for Nanosciences and Molecular Medicine Move, Nanosciences

Department : Biology and Biochemistry, Nanosciences and Molecular Medicine

Year : 2016

Abstract : 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.

Cite this Research Publication : T. Gandhi, Melge, A. R., and Dr. Gopi Mohan C., “In Silico Identification of T-type Calcium Channel Blockers: A ligand-based Pharmacophore Mapping Approach”, Journal of Advanced Research, vol. 7, pp. 931-944, 2016.

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