In silico identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach
- PMID:27713840
- PMCID: PMC5045570
- DOI: 10.1016/j.jare.2016.09.004
In silico identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach
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.
Keywords: Calcium channel blocker; Catalyst; Drug design; HipHop; Pharmacophore; T-type.
Figures
Similar articles
- Pharmacophore modeling of dual angiotensin II and endothelin A receptor antagonists.Xue WZ, Lü W, Zhou ZM, Wang ZL.Xue WZ, et al.Yao Xue Xue Bao. 2009 Sep;44(9):1002-8.Yao Xue Xue Bao. 2009.PMID:20055175
- 3D-pharmacophore models for selective A2A and A2B adenosine receptor antagonists.Wei J, Wang S, Gao S, Dai X, Gao Q.Wei J, et al.J Chem Inf Model. 2007 Mar-Apr;47(2):613-25. doi: 10.1021/ci600410m. Epub 2007 Mar 2.J Chem Inf Model. 2007.PMID:17330954
- First pharmacophoric hypothesis for T-type calcium channel blockers.Doddareddy MR, Jung HK, Lee JY, Lee YS, Cho YS, Koh HY, Pae AN.Doddareddy MR, et al.Bioorg Med Chem. 2004 Apr 1;12(7):1605-11. doi: 10.1016/j.bmc.2004.01.034.Bioorg Med Chem. 2004.PMID:15028253
- Non-peptide angiotensin II receptor antagonists: chemical feature based pharmacophore identification.Krovat EM, Langer T.Krovat EM, et al.J Med Chem. 2003 Feb 27;46(5):716-26. doi: 10.1021/jm021032v.J Med Chem. 2003.PMID:12593652
- 3D pharmacophore based virtual screening of T-type calcium channel blockers.Doddareddy MR, Choo H, Cho YS, Rhim H, Koh HY, Lee JH, Jeong SW, Pae AN.Doddareddy MR, et al.Bioorg Med Chem. 2007 Jan 15;15(2):1091-105. doi: 10.1016/j.bmc.2006.10.013. Epub 2006 Oct 30.Bioorg Med Chem. 2007.PMID:17074493
Cited by
- Synthesis of Dihydropyrimidines: Isosteres of Nifedipine and Evaluation of Their Calcium Channel Blocking Efficiency.Zohny YM, Awad SM, Rabie MA, Al-Saidan OA.Zohny YM, et al.Molecules. 2023 Jan 12;28(2):784. doi: 10.3390/molecules28020784.Molecules. 2023.PMID:36677842Free PMC article.Review.
References
- Catterall W.A., Perez-Reyes E., Snutch T.P., Striessnig J. International union of pharmacology. XLVIII. Nomenclature and structure-function relationships of voltage-gated calcium channels. Pharmacol Rev. 2005;57:411–425. - PubMed
- Dziegielewska B., Gray L.S., Dziegielewski J. T-type calcium channels blockers as new tools in cancer therapies. Eur J Phys. 2014;466:801–810. - PubMed
- Cueni L., Canepari M., Adelman J.P., Anitha L. Ca2+ signaling by T-type Ca2+ channels in neurons. Eur J Phys. 2009;457:1161–1172. - PubMed
Related information
LinkOut - more resources
Full Text Sources
Other Literature Sources