In Silico Study of Neurokinin-1 Receptor Antagonists by QSAR Modeling

Authors(1) :-Neerja Shukla

QSAR studies were performed on a series neurokinin-1 receptor. neurokinin-1 receptor have been analyzed in relation to their physicochemical and molecular properties. On the basis of QSAR studies presented here, the coefficients of Id, IOR, MR, MW, ST, MV, Pz are positive and therefore it may be suggested that denser, bulkier, more polar substituents with more vertices should have positive influence on the activity of NK1 receptor. and the positive coefficients of 0c, 1χ, 2χ ,3χ ,4χ ,5χ, W, WA, and BAC parameters indicate that compounds, which are sterically hindered, are preferable for the activity of NK1 receptor. The coefficient of hydrophobic parameter (LogP) was found to be negative and this clearly indicates that this parameter has negative influence in determining the activity , also the presence of   group at R1-position and (-CH3) group at Z-position should be preferable and the presence of  group at Y-position causes a substantial decrease in activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method con?rms the reliability and predictability of the proposed models.

Authors and Affiliations

Neerja Shukla
Department of Chemistry, University of Allahabad, Allahabad, Uttar Pradesh, India


  1. Mata D. A., Ramos M. A., Bansal N., Khan R., Guille C., Di Angelantonio E., Sen S., "Prevalence of Depression and Depressive Symptoms Among Resident Physicians: A Systematic Review and Meta-analysis", JAMA, 2015, 314, 2373–2383.
  2. Hoffmann T., Bos M., Stadler H., Schnider P., Hunkeler W., Godel T., Galley G., Ballard T.M., Higgins G.A., Poli S.M., Sleight A.J., Bioorg. Med. Chem. Letts, 2006, 16, 1362-1365. (a) Lucic B. and Trinajstic N.J., J. Chem. Inf. Comput. Sci., 1999, 39, 121. (b) Lucic B.and Trinajstic N.J., J. Chem. Inf. Comput. Sci., 1999, 30, 610.
  3. G.C.Nys and R.F.Rekker, Chem. Therap., 1973, 8, 52.
  4. Srivastava A.K., Shukla N., Quantitative Structure Activity Relationship (QSAR) Studies on a series of imidazole derivatives as novel ORL1 receptor antagonists, J. Saudi Chem. Soc., 2013, 17,321-328.
  5., Chem Sketch program of ACD Labs Software
  6. DRAGON Software for calculation of topological indices: www.disat unimib. it.
  7. Srivastava A. K., Shukla N. and Pathak V. K.,  Quantitative Structure Activity Relationship (QSAR) Studies on a series of off-target ion channel selective diltiazem sodium derivatives., J. Indian Chem. Soc., 2010, 87,1-7.
  8. Srivastava A.K., Shukla N., Pandey A. and Srivastava A., QSAR Based Modeling on a series of alpha-Hydroxy amides as a novel class of Braykinin B1 selective antagonists. J. Saudi Chem. Soc., 2011, 15,215-220.
  9. Srivastava A.K., Pandey A., Srivastava A.and Shukla N.,QSAR based modeling of hepatitis C virus NS5B inhibitors . J. Saudi Chem. Soc., 2011, 15, 25-28
  10. Srivastava A. K., Shukla N., QSAR based modeling on a series of lactam fused chroman derivatives as selective 5-HT transporters, , Journal of Saudi Chemical Society, 2012, 16 (4), 405-412
  11. Shukla N. , Srivastava A. K.QSAR based modeling on a novel series of 2-chlorobenzamide derivatives as potent P2X (7) receptor antagonist, Oxidation Communications, 2014, 37 (1), 290-300
  12. Srivastava A. K., Shukla N., Pathak V. K. Quantitative Structure ActivityRelationship(QSAR) Studies on a series of carbamate appended N-alkylsulfonamides as inhibitors  of peptide amyloid- ? (A?), , Oxidation Communications, 2013, 36 (4), 1090-1101
  13. Shukla N., Srivastava A. K., QSAR studies on a novel cyclohexanamine class of human serotonin transporter (hSERT) inhibitory activities , Oxidation Communications, 2013, 36 (1), 133-142
  14. Srivastava A. K., Shukla N., QSAR-based Modelling on a Novel Series of Pyrimidine-4-carboxamides as Antagonists of the Human A1 Receptor, , Oxidation Communications 35 (2), 423-437
  15. Shukla N., QSAR studies on a series of 9-THC analogues as cannabinoid receptor modulators, 2014, 2, 29-36,
  16. Diudea, M.V., 2000. QSPR/QSAR Studies for Molecular Descriptors. Nova Science, Huntington, New York.

Publication Details

Published in : Volume 3 | Issue 6 | September-October 2017
Date of Publication : 2017-10-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 218-225
Manuscript Number : IJSRSET173669
Publisher : Technoscience Academy

Print ISSN : 2395-1990, Online ISSN : 2394-4099

Cite This Article :

Neerja Shukla, " In Silico Study of Neurokinin-1 Receptor Antagonists by QSAR Modeling, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 6, pp.218-225, September-October-2017.
Journal URL :

Article Preview