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Vanangamudi Murugesan Nidhi Sethi Yenamandra S. Prabhakar Seturam B. Katti 《Molecular diversity》2011,15(2):457-466
The inhibition of dipeptidyl peptidase IV (DPP-IV) has emerged as an attractive target in the treatment of type 2 diabetes.
In view of this development, a critical analysis of structural requirements of the DPP-IV inhibitors is envisioned to identify
the significant features toward design of selective inhibitors. The comparative molecular field analysis (CoMFA) and comparative
molecular similarity indices analysis (CoMSIA) contour plots of pyrrolidine based analogues are used to analyze the structural
requirements of a DPP-IV active site. The CoMFA model has shown a cross-validated q
2 of 0.651 with a non-cross-validated r
2 of 0.882 and explained 70.6% variance in the activity of external test compounds. In this, the steric and electrostatic fields
have respectively contributed 59.8 and 40.2%, respectively, to the explained activity of the compounds. The CoMSIA model has
shown optimum predictivity (cross-validated q
2 = 0.661; non-cross-validated r
2 = 0.803; external test set’s predictive r
2 = 0.706) with four molecular fields namely, steric, electrostatic, hydrogen bond (HB)-donor, and HB-acceptor. The contour
plots of molecular fields resulting from these studies have suggested: (i) steric restriction with small electron rich substituent
at 2- and 3-position of pyrrolidine ring, (ii) presence of electropositive ring linker between the pyrrolidine head and aryl
tail, (iii) presence of electron-rich groups around the aryl tail moiety, and (iv) presence of sulfonamide between the ring
linker and aryl tail which would increase DPP-IV binding affinity of the compounds. These findings will help in the design
of structurally related/new compounds as potential DPP-IV inhibitors. 相似文献
2.
Rathnasamy Rajeswari Thangasamy Pitchai Aravindhan Vanangamudi Sathyanarayanan Punniyakoti Alagan Viswanathan 《Research on Chemical Intermediates》2019,45(6):3571-3584
Research on Chemical Intermediates - Preparation of semiconductor nanomaterials with controlled morphology and uniform porous surface is of great interest for enhanced photocatalytic applications.... 相似文献
3.
Thirunarayanan G Vanangamudi G 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,81(1):390-396
Thirteen ee (αS, βR) 9H-fluorene-2-yl keto-oxiranes (2-(9H)-fluorene-4-yl[3-(substituted phenyl)oxiran-2-yl]methanones) have been synthesized by phase transfer catalysed epoxidation of 9H-fluorene-2-yl chalcones. The yields of oxiranes are more than 95%. The synthesized oxiranes have been characterized by IR, (1)H, (13)C and GC-MS spectral data. The spectral data are correlated with Hammett substituent constants and Swain-Lupton parameters. From the regression analysis, the effect of substituents on the group frequencies has been predicted. The antimicrobial, antioxidant and insect antifeedant activities of all the synthesized oxiranes have been studied. 相似文献
4.
Thirunarayanan G Gopalakrishnan M Vanangamudi G 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2007,67(3-4):1106-1112
Infrared nuCO (cm(-1)) of s-cis and s-trans frequencies and nuclear magnetic resonance chemical shifts delta(1)H (ppm) of H-alpha and H-beta, delta(13)C (ppm) of C-alpha and C-beta data were assigned from their respective spectra of a series of various substituted styryl 4-bromo-1-naphthyl chalcones. These values are correlated with various Hammett substituent constants. From the results of statistical analysis, the effect of substituents can be explained. 相似文献
5.
G. Thirunarayanan S. Surya S. Srinivasan G. Vanangamudi V. Sathiyendiran 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2010,75(1):152-156
Sixteen substituted styryl 3,4-dichlorophenyl ketones [(2E)-1-(3,4-dichlorophenyl)-3-phenyl-2-propen-1-ones] were synthesized using eco-friendly benign stereoselective crossed-aldol reaction. They are characterized by their analytical, infrared, NMR and mass spectral data. The insect antifeedant activities of these chalcones were evaluated using Caster semilooper and Achoea janata L. 相似文献
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