Modeling of sulfonamide using NMR chemical shift by QSDAR Method
Keywords:
QSAR Method, Carbonic Anhydrase Inhibition activity, Topological Indices, NMR Chemical ShiftAbstract
The paper describes the estimation of chemical shifts in NMR using Balaban and Balaban type indices. Further attempt is made of using NMR chemical shift along with the above indices for modeling carbonic anhydrase inhibition. The statistically significant models are governed by a variety of statistical parameter.
References
F.J.Mincione, L.Menabuoni,C.T. Sepuran, . Clinical applications of the carbonic anhydrase inhibitors in ophthalmology. In “Carbonic anhydrase, its inhibitors an activators”, Supuran, C.T.; Scozzafava, A.j Conway, J. Eds. CRC Press, Boca Raton (FL), 2004, pp 243-254.
B.W.Clare, C.T.Supuran,.; QSAR studies of Sulfonamide Carbonic anhydrase inhibitors, in Supuran, C.T.; Scozzatava, A, Conway, J. (Eds) Carbonic anhydrase; its inhibitors and Activators, CRC Press, Boca Raton: F1, USA, 2004.
C.T.Supuran, A. Scozzafava, A. Casini, . Development of sulfonamide carbonic anhydrade inhibitors (CAIs) In “Carbonic anhydrase, its inhibitors and activators”, C.T. Supuran, A.Scozzafava, J.Conway, Eds. CRC Press, Boca Raton (FL), 2004, pp. 67
Willams D.A.,LamkeT.L.; foy’s principle of medicinal, fifth Edition
C.T.Supuran, A. Scozzafava, .L. Menabuoni, F. Mincione, .F. Briganti, .G. Mincione, . ‘Syunthesis and ocular pharmacology of a new class of water soluble, topically effective intraocular pressure lowring sulfonamides incorporating picolinoyl moieties’. European Journal of Pharmaceutical science volume 8 p 317 – 328 (1999)
S.Singh, J. Singh, M. Ingle, R. Mishra,;P.V.Khadikar, . ‘QSAR Study of Carbonic anhydrase inhibition: predicting log ki (hCAI) by using (-SO2NH2) NMR chemical shift on a molecular descriptor. Arkivoc 2006 (xvi) 1-15.
P.V.Khadikar, V. Sharma, S. Karmarkar ,C.T. Supuran, Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters. Bio-organic and medicinal chemistry letters 15(2005) 931-936
P.V.Khadikar, M. Lakhwani,,P. Thakur, Computational Modeling of the carbonic anhydrase inhibition using C-13 NMR. Presented a research paper the 7th international conference on the carbonic anhydrase at university of Florida St. Augustine, October 2006.
P.V.Khadikar,V. Sharma, R.G. Verma, , Novel estimation of Lipophilicity using 13C NMR chemicalshifts as Molecular Descriptor, Bio org. Med. Chem. Letters, 2005, 15, 421-425
C.Daniels, F.S. Wood, Fitting Equations to Data, New York, 1980
N.R.Draper, H. Smith, Applied Regression Analysis, 2nd Ed., Wiley, New York, 1981.
C.Hansch, M. Yoshimoto, J: Med. Chem. 17, 1160-1167 (1974)
H.Kubinyi, J. Med. Chem. 19, 587-600 (1976)
Y.C.Martin, Quantitative Drug Design, A Critical introduction, Medicinal Research Series, Vol.8, Marcel Dekker, New York, 1978.
H.Kubinyi, Quant. Struct. Act. Relat., 7 121-133 (1988)
J.D.Jobson, , Regression and experimental design volume 1-2 Page 270.
S.Chatterjee, A.S. Hadi,B. Price, Regression Analysis by examples, 3rd ed; Wiley; New York, 2000.
P.V.Khadikar, S. Sharam, V. Sharma, S.Joshi, I. Lukovits, H. Kaveshwar, A QSAR study on the effect of Benzohydro oxamic Acid on DNA synthesis, Bull Soc. Chem. Belg. 1997, 106, 767-772.
N.S.Sagore, A. Sikarwar, P.V.Khadikar, QSAR Modeling of Salicylhydroxamic Acid Derivatives using Balban Index (J) Oxid. Commun. 2001, 24, 28-27
A.Thakur, M.Thakur,P.V. Khadikar, C.T. Supuran,P.Sudele, QSAR study on Benzene sulphonamide Carbonic Anhydrase Inhibitors. Topological Approach using Balaban Index , Bioorg.Med. Chem., 2004, 12, 789-793
A.T.Balaban, P.V. Khadikar, C.T. Supuran, A. Thakur, M. Thakur, Study on Supramolecular complexing ability vis a vis estimation of IPka of substituted sulfonamides. Dominating Role of Balaban Index (J) Bioorg. Med. Chem. Letters, 2005, 15, 3966- 3973
F.J.Mincione, L.Menabuoni,C.T. Sepuran, . Clinical applications of the carbonic anhydrase inhibitors in ophthalmology. In “Carbonic anhydrase, its inhibitors an activators”, Supuran, C.T.; Scozzafava, A.j Conway, J. Eds. CRC Press, Boca Raton (FL), 2004, pp 243-254.
B.W.Clare, C.T.Supuran,.; QSAR studies of Sulfonamide Carbonic anhydrase inhibitors, in Supuran, C.T.; Scozzatava, A, Conway, J. (Eds) Carbonic anhydrase; its inhibitors and Activators, CRC Press, Boca Raton: F1, USA, 2004.
C.T.Supuran, A. Scozzafava, A. Casini, . Development of sulfonamide carbonic anhydrade inhibitors (CAIs) In “Carbonic anhydrase, its inhibitors and activators”, C.T. Supuran, A.Scozzafava, J.Conway, Eds. CRC Press, Boca Raton (FL), 2004, pp. 67
Willams D.A.,LamkeT.L.; foy’s principle of medicinal, fifth Edition
C.T.Supuran, A. Scozzafava, .L. Menabuoni, F. Mincione, .F. Briganti, .G. Mincione, . ‘Syunthesis and ocular pharmacology of a new class of water soluble, topically effective intraocular pressure lowring sulfonamides incorporating picolinoyl moieties’. European Journal of Pharmaceutical science volume 8 p 317 – 328 (1999)

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