3D QSAR: Exploring Influence of Parameters of Pyrazoline Analogues  on Resistant Strains of Staphylococcus aureus

M.S Bhatia; K. B. Ingale; P. B. Choudhari; B. E. Zarekar; N.M. Bhatia; A.S. Sherikar

doi:10.37285/ijddd.1.1.5

Articles

Vol. 1 No. 1 (2010): January-March 2010

3D QSAR: Exploring Influence of Parameters of Pyrazoline Analogues on Resistant Strains of Staphylococcus aureus

M.S Bhatia^▸^▾
K. B. Ingale^▸^▾
P. B. Choudhari^▸^▾
B. E. Zarekar^▸^▾
N.M. Bhatia^▸^▾
A.S. Sherikar^▸^▾

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DOI: https://doi.org/10.37285/ijddd.1.1.5
Submitted: November 19, 2024
Published: 2010-02-15

Abstract

Staphylococcus aureus causes hospital- and community-acquired infections, with methicillin-resistant Staphylococcus aureus (MRSA) posing a serious health threat. Here we report the three-dimensional QSAR studies of 3,4- and 3,5-disubstituted-1-phenylpyrazoline for their antibacterial activity using Vlife MDS 3.5. The negative logarithm of antibacterial activity (MICs) of the compounds against Staphylococcus aureus ATCC 25923 exhibited a strong correlation with the 3D molecular descriptors of the pyrazoline analogues. Emphasis was given to the study of effects of altering the amount of nitrogen in the five membered heterocycle on antibacterial activity. Docking studies were performed on dehydrosqualene synthase an important enzyme required for the synthesis of staphyloxanthin for obtaining binding modes. The present findings suggest that the pyrazoline framework is an attractive template for optimization to achieve better potency and a wider spectrum of antibacterial activity.

References

1. Sampathkumar, P.. Mayo Clin Proc, 2007, 12,1463.
2. Klevens, R.; Fridkin, S.; Morrison, M.; Nadle, J.; Petit, S.; Gershman, K.; Harrison, L.; Lynfield, R.; Dumyati, G.; Townes, T.; Craig, A.; Zell, E.; Fosheim, G.; McDougal, L.; Carey, R.. JAMA, 2007, 15,1763.
3. Collignon, P.; Grayson, M.; Johnson, P.. eMJA,2007,1,4.
4. Liu, I. ; Liu, G.; Song,Y.; Yin, F.; Hensler, E.; Jeng, Y.; Nizet, V.; Wang, J.; Oldfield, E.2008, 319, 1391.
5. Bryce, E.; McGeer, A.; Paton, S.; Simor, A.; Ofner-Agostini, M.; Mulvey, M. J Inf Dises, 2002, 186,652.
6. Grundmann, H. ; Aires-de-Sousa, M.; Boyce, J.; Tiemersma, E. Lancet,2006, 368, 874.
7. Villegas-Estrada, A. ; Lee, M. ; Hesek, D. ; Vakulenko, S.; Mobashery, S. JACS, 2008, 130, 9212.
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9. Mishra, S. ; Sahoo, S. ; Panda, P.; Mishra, S.; Mohanta, R.; Ellaiah, P.; Panda, C. Pol Pharma - Drug Research. 2007,64 ,359.
10. Munawar, A.; Azad, M.; Athar, M. Groundwater, P. Synthesis and antimicrobial activity of quinoline-based 2-pyrazolines. Chem Papers, 2008, 62, 288.
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12. Bhatia, M.; Choudhari, P.; Ingale, K.; Kumbhar, S. Asi. J Pharm. and Clini. Reser, 2008,3,39.

Keywords

Pyrazoline
antibacterial activity
Resistant S. aureus
QSAR

How to Cite

Bhatia, M., Ingale, K. B., Choudhari, P. B., Zarekar, B. E., Bhatia, N., & Sherikar, A. (2010). 3D QSAR: Exploring Influence of Parameters of Pyrazoline Analogues on Resistant Strains of Staphylococcus aureus . International Journal of Drug Design and Discovery, 1(1), 57–64. https://doi.org/10.37285/ijddd.1.1.5

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[1] 1. Sampathkumar, P.. Mayo Clin Proc, 2007, 12,1463.

[2] 2. Klevens, R.; Fridkin, S.; Morrison, M.; Nadle, J.; Petit, S.; Gershman, K.; Harrison, L.; Lynfield, R.; Dumyati, G.; Townes, T.; Craig, A.; Zell, E.; Fosheim, G.; McDougal, L.; Carey, R.. JAMA, 2007, 15,1763.

[3] 3. Collignon, P.; Grayson, M.; Johnson, P.. eMJA,2007,1,4.

[4] 4. Liu, I. ; Liu, G.; Song,Y.; Yin, F.; Hensler, E.; Jeng, Y.; Nizet, V.; Wang, J.; Oldfield, E.2008, 319, 1391.

[5] 5. Bryce, E.; McGeer, A.; Paton, S.; Simor, A.; Ofner-Agostini, M.; Mulvey, M. J Inf Dises, 2002, 186,652.

[6] 6. Grundmann, H. ; Aires-de-Sousa, M.; Boyce, J.; Tiemersma, E. Lancet,2006, 368, 874.

[7] 7. Villegas-Estrada, A. ; Lee, M. ; Hesek, D. ; Vakulenko, S.; Mobashery, S. JACS, 2008, 130, 9212.

[8] 8. Abunada, N.; Hassaneen, H. ; Kandile, N.; Miqdad,O.Molecules,2008, 13,1011.

[9] 9. Mishra, S. ; Sahoo, S. ; Panda, P.; Mishra, S.; Mohanta, R.; Ellaiah, P.; Panda, C. Pol Pharma - Drug Research. 2007,64 ,359.

[10] 10. Munawar, A.; Azad, M.; Athar, M. Groundwater, P. Synthesis and antimicrobial activity of quinoline-based 2-pyrazolines. Chem Papers, 2008, 62, 288.

[11] 11. Mohite, S.; Magdum, C.; Naikwade, N.; Shinde, D. J Phar Res,2007,6, 13.

[12] 12. Bhatia, M.; Choudhari, P.; Ingale, K.; Kumbhar, S. Asi. J Pharm. and Clini. Reser, 2008,3,39.