161
Views
10
CrossRef citations to date
0
Altmetric
Letter to the Editor

Docking-based 3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) study on hydroquinoline and thiazinan-4-one derivatives as selective COX-2 inhibitors

, &
Pages 2999-3006 | Received 30 Dec 2017, Accepted 12 Jul 2018, Published online: 17 Nov 2018

References

  • Abolhasani, H., Dastmalchi, S., Hamzeh-Mivehroud, M., Daraei, B., & Zarghi, A. (2016). Design, synthesis and biological evaluation of new tricyclic spiroisoxazoline derivatives as selective COX-2 inhibitors and study of their COX-2 binding modes via docking studies. Medicinal Chemistry Research, 25(5), 858–869. doi:10.1007/s00044-016-1534-x.
  • Akbari, S., Zebardast, T., Zarghi, A., & Hajimahdi, Z. (2017). QSAR modeling of COX -2 inhibitory activity of some dihydropyridine and hydroquinoline derivatives using multiple linear regression (MLR) method. Iranian Journal of Pharmaceutical Research, 16, 525–532.
  • Chaudhary, N., & Aparoy, P. (2017). Deciphering the mechanism behind the varied binding activities of COXIBs through molecular dynamic simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies. Journal of Biomolecular Structure and Dynamics, 35(4), 868–882. doi:10.1080/07391102.2016.1165736.
  • Cramer, R. D., Patterson, D. E., & Bunce, J. D. (1988). Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. Journal of the American Chemical Society, 110, 5959–5967. doi:10.1021/ja00226a005.
  • Gomes, R. A., Genesi, G. L., Maltarollo, V. G., & Trossini, G. H. G. (2017). Quantitative structure–activity relationships (HQSAR, CoMFA, and CoMSIA) studies for COX-2 selective inhibitors. Journal of Biomolecular Structure and Dynamics, 35(7), 1436–1445. doi:10.1080/07391102.2016.1185379.
  • Hajimahdi, Z., Ranjbar, A., Suratgar, A., & Zarghi, A. (2015). QSAR Study on anti-HIV-1 activity of 4-Oxo-1,4-dihydroquinoline and 4-Oxo-4H-pyrido[1,2-a]pyrimidine derivatives using SW-MLR, artificial neural network and filtering methods. Iranian Journal of Pharmaceutical Research, 14(Suppl), 69–75.
  • Hajimahdi, Z., Safizadeh, F., & Zarghi, A. (2016). QSAR analysis for some 1, 2-benzisothiazol-3-one derivatives as caspase-3 inhibitors by stepwise MLR method. Iranian Journal of Pharmaceutical Research, 15(2), 439–448.
  • Klebe, G., Abraham, U., & Mietzner, T. (1994). Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. Journal of Medicinal Chemistry, 37, 4130–4146. doi: 10.1021/jm00050a010.
  • Morris, G. M., Goodsell, D. S., Halliday, R. S., Huey, R., Hart, W. E., Belew, R. K., & Olson, A. J. (1998). Automated docking using a Lamarckian genetic algorithm and empirical binding free energy function. Journal of Computational Chemistry, 19, 1639–1662.
  • Sabakhi, I., Topuzyan, V., Hajimahdi, Z., Daraei, B., Arefi, H., & Zarghi, A. (2015). Design, synthesis and biological evaluation of new 1, 4-dihydropyridine (DHP) derivatives as selective cyclooxygenase-2 inhibitors. Iranian Journal of Pharmaceutical Research, 14, 1087–1093.
  • Shankaran, K. S., Ganai, S. A., K.P, A., P, B., & Mahadevan, V. (2017). In silico and in vitro evaluation of the anti-inflammatory potential of Centratherum punctatum Cass-A. Journal of Biomolecular Structure and Dynamics, 35(4), 765–780. doi:10.1080/07391102.2016.1160840.
  • Singh, S., Awasthi, M., Pandey, V. P., & Dwivedi, U. N. (2017). Plant derived anti-cancerous secondary metabolites as multipronged inhibitor of COX, Topo, and aromatase: molecular modeling and dynamics simulation analyses. Journal of Biomolecular Structure and Dynamics, 35(14), 3082–3097. doi:10.1080/07391102.2016.1241720.
  • Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31, 455–461. doi: 10.1002/jcc.21334.
  • Warner, T. D., Giuliano, F., Vojnovic, I., Bukasa, A., Mitchell, J. A., & Vane, J. R. (1999). Nonsteroid drug selectivities for cyclo-oxygenase-1 rather than cyclo-oxygenase-2 are associated with human gastrointestinal toxicity: a full in vitro analysis. Proceedings of the National Academy of Sciences of the USA, 96(13), 7563–7568.
  • Zarghi, A., & Arfaei, S. (2011). Selective COX-2 inhibitors: A review of their structure-activity relationships. Iranian Journal of Pharmaceutical Research, 10, 655–683.
  • Zarghi, A., Sabakhi, I., Topuzyan, V., Hajimahdi, Z., & Daraei, B. (2014). Design, synthesis and biological evaluation of 5-Oxo-1,4,5,6,7,8-Hexahydroquinoline derivatives as selective cyclooxygenase-2 inhibitors. Iranian Journal of Pharmaceutical Research, 13 (supplement), 61–69.
  • Zarghi, A., Zebardast, T., Daraie, B., & Hedayati, M. (2009). Design and synthesis of new 1,3-benzthiazinan-4-one derivatives as selective cyclooxygenase (COX-2) inhibitors. Bioorganic Medicinal Chemistry, 17(15), 5369–5373. doi:10.1016/j.bmc.2009.06.056.
  • Zebardast, T., Zarghi, A., Daraie, B., Hedayati, M., & Dadrass, O. G. (2009). Design and synthesis of 3-alkyl-2-aryl-1,3-thiazinan-4-one derivatives as selective cyclooxygenase (COX-2) inhibitors. Bioorganic Medicinal Chemistry Letters, 19(12), 3162–3165. doi:10.1016/j.bmcl.2009.04.125.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.