International E-publication: Publish Projects, Dissertation, Theses, Books, Souvenir, Conference Proceeding with ISBN.  International E-Bulletin: Information/News regarding: Academics and Research

QSAR Analysis of Anti T. B. Drug Isoniazide Based Azetidino-2-one Derivatives as Antimicrobial Agents

Author Affiliations

  • 1Department of Computer Science, Sardar Patel University, Vallabh Vidhyanagar-388120, INDIA
  • 2Department of Pharmaceuticla Sciences, Sardar Patel University, Vallabh Vidhyanagar-388120, INDIA
  • 3Department of Computer Science, Sardar Patel University, Vallabh Vidhyanagar-388120, INDIA

Res. J. Computer & IT Sci., Volume 1, Issue (4), Pages 1-4, May,20 (2013)

Abstract

QSAR model development of 20 azetidino-2-one derivatives was carried out to predict antimicrobial activity. Zone of inhibition for Bacillus subtilis was taken as biological activity. Physicochemical parameters were calculated using Dragon software, version 1.11. Stepwise multiple linear regression analysis was applied to derive QSAR model, which was further evaluated for statistical significance and predictive power by internal and external validation. The best quantitative structure activity relationship model was selected having a correlation coefficient (R2) of 0.835, cross-validated correlation coefficient(Q2) of 0780 and, R2 pred of 0.830. The predictive ability of the selected model was also confirmed by leave one-out crossvalidation. The QSAR model indicates that the descriptors (E3s, HATS6e) play an important bacterial inhibition. The information derived from the present study may be useful in the design of more potent Azetidino-2-one.

References

  1. Fiddler D.F., , Legal issues associated with antimicrobialdrug resistance,, Emerge. Infect. Dis., 4, 169-177 (1998)
  2. Srivastava S.K., Dua R., Srivastava S.D., , Synthesis andantimicrobial activity of [N1-(N-substituted-arylidenehydrazino)-acetyl]-2-methyl-imidazolesand [N1-(4-substitutedaryl-3-chloro-2-oxo-1azetidinyl-amino)-acetyl]-2-methyl-imidazoles,, Proc.Nat. Acad. Sci. India, SecA:Phys. Sci., 80, 117-121 (2010)
  3. Trivedi P.B., Undavia N.K., Dave A.M., Bhatt K.N., DesaiN.C., , Synthesis and antimicrobial activity of 4-oxothiazolidines, Azetidino-2-ones, malonanilic acidhydrazines and pyrazoline derivatives of phenothiazine, Indian J. Chem., 32B (7), 760-765 (1993)
  4. Panwar H., Verma R.S., Srivastava V.K., Kumar A.,Synthesis of some substituted Azetidinonyl andthiazolidinonyl-1,3,4-thiadiazino[6,5-b] indoles asprospective antimicrobial agents, Indian J. Chem., 45B,2099-2104 (2006)
  5. Patel R.B., Desai P.S., Desai K.R., Chikhalia K.H.,, Synthesis of pyrimidine based thiazolidinones andazetidinones: antimicrobial and antitubercular agents,, Indian J. Chem., 45B, 773-778 (2006)
  6. Siddiqui N., Rana A., Khan S.A., Haque S.E., Alam M.S.,Ahsan W., Arshada M.F., , Anticonvulsant and ToxicityEvaluation of Newly Synthesized 1-2-(3,4-disubstitutedphenyl)-3-chloro4-oxoazetidin-1-yl-3-(6-substituted-1,3-benzothiazol-2-yl) ureas,, Acta Chim. Slov.,56, 462–469 (2009)
  7. Srivastava S.K., Srivastava S.L., Srivastava S.D.,, Synthesis of new 2-chloro phenothiadiazol-2-oxoazetidines-antimicrobial and anti-inflammatory agents,, Indian J. Chem., 39B, 464-467 (2000)
  8. Kumar A. and Gurtu S., Agarwal J.C., Sinha J.N.,Bhargava K.P., Shanker K., , Synthesis and cardiovascularactivity of substituted 4-azetidinones,, J. Indian Chem.Soc., 60, 608-610 (1983)
  9. CS Chem Office, Version 8.0, Cambridge SoftCorporation, Software Publishers Association, 1730 MStreet, NW, Suite 700, Washington, D.C. (2003)
  10. Todeschini R, Consonni V, , Dragon software (version1.11),, Milano Chemometrics and QSAR Group, Milano,Italy, (2001)
  11. Gupta A.K., Arockia B.M., Kaskhedikar S.G., , VALSTAT:Validation Program for Quantitative Structure ActivityRelationship Studies,, Ind. J. Pharm. Sci., 66, 396-402(2004)