Dr. Shalini Singh

Associate Professor
Department of Chemistry, Bareilly College, Bareilly, India

Highest Degree
D.Sc. in Chemistry from Mahatma Jyotiba Phule Rohilkhand University, Bareilly, India

My URL
https://livedna.org/91.20558

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Area of Interest:

Chemistry
Cheminformatics
Molecular Modelling
Drug Design
QSAR Studies

Selected Publications

  1. Singh, S., 2019. 3D-QSAR CoMFA studies on benzenesulfonamides with benzimidazole moieties as inhibitors of carbonic anhydrases XII as antitumor agents. Curr. Enzyme Inhibit., 15: 69-77.
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  2. Shukla, P., S. Singh, N. Saxena and G.K. Tripathi, 2018. Anti-diabetics: A critical overview. Res. Explorer, 7: 113-120.
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  3. Singh, S., 2017. In silico study on the carbonic anhydrase activators : Activation of the humanm transmembrane isozyme XIV useful in Alzheimer's disease with amino acids and amines. J. Indian Chem. Soc., 94: 1-8.

  4. Singh, S. and M.B. Kalhanse, 2017. Chemometric modeling on the aromatic sulfonamides inhibitors of the human trans membrane carbonic anhydrase isozymes XIV by CoMFA. J. Indian Chem. Soc., 94: 331-336.

  5. Shukla, P., R. Pratap, S. Singh, N. Rahuja, A.K. Prasad and A.K. Shrivastava, 2017. In silico molecular modeling of chalcone based aryloxyethylamines as antihyperglycemic agents. Med. Chem., 7: 226-234.
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  6. Singh, S., 2016. Computer aided molecular design (CAMD). J. Mol. Genet. Med., Vol. 10. 10.4172/1747-0862.1000e110.
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  7. Singh, S., 2016. Computational deign and QSPR study on carbonic anhydrase mitochondrial isozymes VA inhibitors: As an anti obesity agent. J. Indian Chem. Soc., 93: 775-780.

  8. Singh, S. and C.T. Supuran, 2016. In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents. J. Enzyme Inhibition Med. Chem., 31: 417-424.
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  9. Singh, S., 2015. In silico study on the carbonic anhydrase activators: Activation of the human cytosolic isozyme III and membrane-associated isoform IV with amino acids and amines. J. Indian Chem. Soc., 92: 223-234.

  10. Singh, S., 2015. In silico molecular modeling of Carbonic anhydrase inhibitors: Inhibition of Plasmodium falciparum carbonic anhydrase with aromatic/heterocyclic sulfonamides. Bioorganic Med. Chem., 25: 133-141.

  11. Singh, S., 2015. Cheminformatics and molecular modeling. J. Mol. Genet. Med., Vol. 9. 10.4172/1747-0862.1000195.
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  12. Singh, S. and C.T. Supuran, 2014. Chemometric modeling of breast cancer associated carbonic anhydrase IX inhibitors belonging to the ureido-substituted benzene sulfonamide class. J. Enzyme Inhibition Med. Chem., 29: 877-883.
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  13. Singh, S. and C.T. Supuran, 2014. 3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules. J. Enzyme Inhibition Med. Chem., 29: 449-455.
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  14. Singh, S., A.D. Manikpuri and P.V. Khadikar, 2013. CoMFA and CoMSIA analysis of carbonic anhydrase (II) inhibitors. Oxidation Commun., 36: 747-760.

  15. Singh, S. and C.T. Supuran, 2013. Chemometric QSAR modeling and in silico design of carbonic anhydrase inhibition of a coral secretory isoform by sulfonamide. Bioorganic Med. Chem., 21: 1495-1502.
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  16. Singh, S., 2012. QSAR study on the inhibition of the human carbonic anhydrase cytosolic isozyme VII. J. Indian Chem. Soc., 90: 245-252.

  17. Singh, S., 2012. In silico modeling of carbonic anhydrase inhibitor hCA IX-tumor associated (Hypoxia). Proc. Nat. Acad. Sci. India Sect. A: Phys. Sci., 82: 113-123.
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  18. Singh, S., 2012. A QSAR study on novel series of carbonic anhydrase inhibitors hCA IX-tumor-associated (Hypoxia). Med. Chem., 8: 656-672.
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  19. Singh, S. and C.T. Supuran, 2012. QSARs on human carbonic anhydrase VA and VB inhibitors of some new not yet synthesized, substituted aromatic/heterocyclic sulphonamides as anti-obesity agent. J. Enzyme Inhibition Med. Chem., 27: 666-672.
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  20. Singh, S., S. Singh and P. Shukla, 2011. Modeling of novel HIV-1 protease inhibitors incorporating N-Aryl-oxazolidinone-5-carboxamides as P2 ligands using quantum chemical and topological finger print descriptors. Med. Chem. Res., 20: 1556-1565.
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  21. Singh, S., 2011. A comparative molecular field analysis (CoMFA) studies on [1, 2,4] Triazolo [1,5-a] pyrimidines, a class of anticancer agents, inhibition of Tubulin. Oxidation Commun., 34: 650-659.

  22. Singh, S., 2011. A comparative molecular field (CoMFA) studies on carbonic anhydrase inhibitor hCA IX-tumor-associated (hypoxia). Lett. Drug Design Discovery, 8: 877-883.
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  23. Singh, S. and P.V. Khadikar, 2011. Comparative QSAR studies on the cyclopentene dicrboxylic acid amides as DHODH inhibitors using PRECLAV and DRAGON descriptor. Proc. Nat. Acad. Sci. India Sect. A, 82: 201-209.

  24. Khadikar, P.V., C.T. Supuran, A.D. Manikpuri, S. Singh and M. Lakhwani, 2011. Quantitative Structure-Activity Relationship (QSAR) studies of carbonic anhydrase inhibitors and activators. J. Indian Chem. Soc., 88: 25-85.

  25. Agrawal, V.K., B. Shaik, P.V. Khadikar and S. Singh, 2011. Modeling of the interaction of flavanoids with GABA (A) receptor using PRECLAV (Property-evaluation by class variables). Pharmacol. Pharm., 2: 271-281.

  26. Singh, S., P.V. Khadikar, A. Scozzafava and C.T. Supuran, 2009. QSAR studies for the inhibition of the transmembrane carbonic anhydrase isozyme XIV with sulfonamides using PRECLAV software. J. Enzyme Inhibition Med. Chem., 24: 337-349.
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  27. Singh, S., 2009. Comparative QSAR studies on the novel series of thiazolones and tetrazole derivatives as HCV NS5B polymerase allosteric inhibitors. Lett. Drug Design Discovery, 6: 286-297.
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  28. Singh, J., S. Singh, B. Shaik, O. Deeb, N. Sohani, V.K. Agrawal and P.V. Khadikar, 2008. Mutagenicity of nitrated polycyclic aromatic hydrocarbons: A QSAR investigation. Chem. Biol. Drug Design, 71: 230-243.
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  29. Singh, J., B. Shaik, S. Singh, V.K. Agrawal, P.V. Khadikar, O. Deeb and C.T. Supuran, 2008. Comparative QSAR study on para‐substituted aromatic sulphonamides as CAII inhibitors: Information versus topological (Distance‐Based and Connectivity) indices. Chem. Biol. Drug Design, 71: 244-259.
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  30. Khadikar, P.V., J. Singh, S. Singh, R. Mishra, C.T. Supuran, B.W. Clare and M. Lakhwani, 2008. Estimation of human carbonic anhydrase II inhibition using topological indices and their combination with quantum-theoretical descriptors. Med. Chem., 4: 30-66.
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  31. Singh, S., J. Singh, V.K. Agrawal and P.V. Khadikar, 2007. QSAR study on the estimation of mutagenicity of aromatic and hetroaromatic amines in salomonella typhimurium TA-98. Med. Chem. Res., 15: 259-260.

  32. Singh, J., B. Shaik, S. Singh, S. Sikhima, V.K. Agrawal, P.V. Khadikar and C.T. Supuran, 2007. QSAR studies on the activation of the human carbonic anhydrase cytosolic isoforms I and II and secretory isozyme VI with amino acids and amines. Bioorganic Med. Chem., 15: 6501-6509.
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  33. Singha, S., J. Singhb, M. Inglec, R. Mishra and P.V. Khadikare, 2006. A QSAR study on carbonic anhydrase inhibition: Predicting logKi (hCAI) by using (SO2NH2) NMR chemical shift as a molecular descriptor. ARKIVOC, 16: 1-15.

  34. Singh, J., S. Singh, S. Thakur, M. Lakhwani, P.V. Khadikar, V.K. Agrawal and C.T. Supuranf, 2006. QSAR study on murine recombinant isozyme mCAXIII: Topological vs structural descriptors. ARKIVOC, 14: 103-118.
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  35. Singh, J., S. Singh, S. Meer, V.K. Agrawal, P.V. Khadikar and A.T. Balaban, 2006. QSPR correlations of half-wave reduction potentials of cata-condensed benzenoid hydrocarbons. ARKIVOC, 15: 104-119.

  36. Khadikar, P.V., O. Deeb, A. Jaber, J. Singh, V.K. Agrawal, S. Singh and M. Lakhwani, 2006. Development of quantitative structure-activity relationship for a set of carbonic anhydrase inhibitors: Use of quantum and chemical descriptors. Lett. Drug Design Discovery, 3: 622-635.
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  37. Khadikar, P.V., M.V. Diudea, J. Singh, P.E. John and A. Shrivastva et al., 2006. Use of PI index in computer-aided designing of bioactive compounds. Curr. Bioactive Compounds, 2: 19-56.
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  38. Khadikar, P.V., S. Singh, M. Jaiswal and D. Mandloi, 2004. Topological estimation of electron absorption bends of aren absorption spectra as a tool for modeling there toxicity and environmental pollution. Bioorganic Med. Chem. Lett., 14: 4795-4801.

  39. Khadikar, P.V., S. Singh, S. Joshi and A.V. Bajaj, 2003. QSAR study of bioconcentration factor of polychlorinated biphenyls using the PI Index. Bioorganic Med. Chem., 11: 5045-5050.

  40. Singh, S., S. Joshi, A. Shrivastava and P.V. Khadikar, 2002. A novel method of estimating Motor Octane Number (MON). J. Sci. Ind. Res., 61: 961-965.

  41. Khadikar, P.V., S. Singh and A. Shrivastava, 2002. Novel estimation of lipophilic behaviour of polychlorinated biphenyls. Bioorganic Med. Chem. Lett., 12: 1125-1128.
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  42. Khadikar, P.V., S. Karmarkar, S. Singh and A. Shrivastava, 2002. Use of the PI index in predicting toxicity of nitrobenzene derivatives. Bioorganic Med. Chem., 10: 3163-3170.
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  43. Khadikar, P.V., K.C. Mather, S. Singh, A. Phadnis, A. Shrivastava and M. Mandaloi, 2002. Study on quantitative structure-toxicity relationships of benzene derivatives acting by narcosis. Bioorganic Med. Chem., 10: 1761-1766.
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  44. Khadikar, P.V., S. Singh, V.K. Agarwal, K.C. Mathur and T. Ghadarain, 2001. Electron spin resonance in phen-adducts of copper (II)-salicylhydroxamates. Oxidation Commun., 24: 184-191.

  45. Karmarkar, S., A. Saxena, R.G. Verma, S. Karmarkar and K. Mathur et al., 2000. Determining environmental behaviourand biological activity of RDX and related compounds. Pollut. Res., 19: 337-344.

  46. Mathur, K.C., S. Singh, S. Mathur and P.V. Khadkar, 1999. Modeling of polychlorinated biphenyl (PCB's) in environment. Poll. Res., 18: 405-409.

  47. Joshi, S., S. Singh, V.K. Agarwal, K.C. Mathur and P.V. Khadkar, 1999. Novel estimate of the edge-shift in X-ray absorption discountinuity by the Harary index. Nat. Acad. Sci. Lett., 22: 159-167.
Member since October, 2017