In silico identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach
| Autor: | Anu R. Melge, C. Gopi Mohan, Tamanna Gandhi |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
T-type Stereochemistry medicine.drug_class education Calcium channel blocker Ring (chemistry) HipHop 01 natural sciences Drug design 03 medical and health sciences medicine General lcsh:Science (General) Virtual screening lcsh:R5-920 Multidisciplinary Pharmacophore Hydrogen bond Chemistry Calcium channel Ligand (biochemistry) Combinatorial chemistry Small molecule 0104 chemical sciences 010404 medicinal & biomolecular chemistry 030104 developmental biology Original Article Catalyst lcsh:Medicine (General) lcsh:Q1-390 |
| Zdroj: | Journal of Advanced Research Journal of Advanced Research, Vol 7, Iss 6, Pp 931-944 (2016) |
| ISSN: | 2090-1224 2090-1232 |
| Popis: | Graphical abstract Predictive selective and non-selective 3D pharmacophore models for the design and development of better and safe T-type calcium channel blockers. 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. |
| Databáze: | OpenAIRE |
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