You are here

Home » Content

2D QSAR ANALYSIS Of INOSITOL DERIVATIVES AS INOSITOL MONOPHOSPHATASE INHIBITORS

Journal Name:

  • Advance Research in Pharmaceuticals and Biologicals

Publication Year:

  • 2012

Key Words:

Author Name
Abstract (2. Language): 
Inositol monophosphate plays an important role in treatment of bipolar disorders. Analogues with deleted or substituted 6- OH group and 1-phosphate group produce good inhibitors of Inositol Monophosphatase (IMPase) enzyme. Twenty two analogues displaying variable inhibition of IMPase were subjected to quantitative structure activity relationship analysis. Various thermodynamic, electronic and steric parameters were calculated using Chem 3D package of molecular modeling Software Chemoffice 8.0. Stepwise multiple linear regression analysis was performed to derive QSAR model which were further evaluated for stastical significance and prediction power by internal and external validation. The resulting model exhibited good q2 and r2 values up to 0.943 and 0.985 respectively. The QSAR model indicates that thermodynamic descriptors play an important role in the IMPase inhibitors activity. The result of the present study may be useful in the designing of more potent 6 aminoalkyl substituted inositol derivative as IMPase enzyme inhibitors.
Bookmark/Search this post with
FULL TEXT (PDF): 
PDF icon arastrmx_160852_2_pp_79-87.pdf
  • 1
79-87
  • English

REFERENCES

References: 

1. D. J. Miller, M. Bashir-Uddin
Surfraz, M. Akhtar, D. Gani and R.
K. Allemann. Removal of the
phosphate group in mechanism-based
inhibitors of Inositol
monophosphatase leads to unusual
inhibitory activity, Org. Biomol.
Chem 2: 671-688 (2004).
2. D. J. Miller, M. Bashir-Uddin
Surfraz, M. Akhtar, D. Gani and R.
K. Allemann. Product-like inhibitors
of Inositol monophosphatase,
Tetrahedron Lett. 44: 7677-7679
(2003).
3. CS Chemoffice molecular modeling
software, version 8.0. Cambridge
NEHA et al., ARPB, 2012; Vol 2 (1) ISSN 2250-0774
(Research Article)
www.arpb.info Page 87
Soft corporation, software publishers
association, 1730 M street, NW, suite
700, Washington D.C. 20036 (202),
452-1600, USA.
4. A. K. Gupta, B. Arockia and S. G.
Kaskhedikar. VALSTAT: validation
program for Quantitative structure
activity relationship studies, Indian J.
Pharm. Sci 66 (4), 396-402 (2004).
5. J. R. Atack. Inositol
Monophosphatase Inhibitors -
Lithium Mimetics?, Med. Res. Rev.
17: 215-224 (1997).
6. V. Dimova and P. J. Nada. QSAR
study by 1,2,4 - Triazoles using
several physicochemical descriptors,
Mac. J. Chem. Chemical Eng. 28(1):
79–89 (2009).
7. B. Pothen, V. Singh, S. Kumar, and
M. Tiwari. Structural optimization of
new class of selective carbonic
anhydrase inhibitors: QSAR
approach, Ind J. Chem 49 (B): 224-
233 (2010).
8. G. Choudhary, C. Karthikeyan, N. S.
Hari Narayana Moorthy, S. K.
Sharma, and Piyush Trivedi. QSAR
Analysis of Some Cytotoxic
Thiadiazinoacridines, Internet
Electron. J. Mol. Des. 4(11): 793-802
(2005).
9. M. C. Sharma, D. V. Kohli, N. K.
Sahu, S. Sharma and S. C.
Chaturvedi. 2D-QSAR studies of
some 1, 3, 4-thidiazole-2yl azetidine-
2-one as antimicrobial activity,
Digest J. Nanomaterials Biostructures
4: 339-347 (2009).
10. P. Jain, L. K. Soni, A. K. Gupta and
S. G. Kashkedikar. QSAR analysis of
2,4-diaminopyrido [2,3-d] pyrimidine
and 2,4-diaminopyrolo [2,3-d]
pyrimidine as dihydrofolate reductase
inhibitors, Indian J. Biochem.
Biophys. 42: 315-320 (2005).

Thank you for copying data from http://www.arastirmax.com