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V. K. Agrawal S. Karmarkar P. V. Khadikar 《SAR and QSAR in environmental research》2013,24(6):529-545
Abstract The binding of a series of PAT analogues (rodenticides) to the [3H]-mepyramine-labelled H1 receptor in rat and guinea pig brain was investigated topologically using negentropy (N), molecular redundancy (MRI), first-order molecular connectivity (1X v ), Wiener (W), and Szeged (Sz) indices. Multiple regression analyses showed that MRI provided excellent results upon introduction of indicator parameters. Predictive ability of the proposed models was discussed using cross-validation parameters. 相似文献
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Sneha Karmarkar P. V. Khadikar Vijay K. Agrawal Keshav C. Mathur Manorama Mandloi Shobha Joshi 《Journal of Chemical Sciences》2000,112(1):43-49
Proton-ligand formation constants of salicylhydroxamic acids (SHA) and their nuclear substituted derivatives have been estimated
topologically using the normalized Wiener index, referred to as mean square Wiener index (Wms). Regression analysis of the
data indicates that Wms can be used successfully for estimating and monitoring proton-ligand formation constants. 相似文献
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Summary
K-absorption edge shifts of the absorbing atom in its complexes have been correlated with the effective nuclear charge on the
central metal ion, overall electronegativity difference between the nearest neighbours in the complexes and the ionic radius
of the central metal ion; a linear correlation has been observed among them, the data subjected to the method of least squares
indicated that the correlation is genuine.
Riassunto Gli slittamenti dell’orlo di assorbimentoK dell’atomo assorbente nei suoi complessi sono stati correlati con la carica nucleare efficacie sullo ione metallico centrale, con la differenza di elettronegatività generale tra vicini prossimi nei complessi e col raggio ionico dello ione metallico centrale; una correlazione lineare è stata osservata tra loro, i dati soggetti al metodo dei minimi quadranti hanno indicato che la correlazione è genuina.相似文献
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Vijay K. Agrawal Shahnaz Bano Keshav C. Mathur Padmakar V. Khadikar 《Journal of Chemical Sciences》2000,112(2):137-146
The paper gives a brief account of the recently introduced Szeged index (Sz). Using this index antitubercular activities of
N-2,4-difluorophenyl quinolones are subjected to quantitative structure-activity relationship analysis. The potential of Sz
related to the Wiener index (W) is critically discussed. In addition, Huckel molecular orbital energies:E
HOMO,E
LUMO andE
total were also used for comparing and modelling antitubercular activities of the quinolones. The results, based on univariate
as well as multivariate regressions, have shown that W, SZ andE
total give better results and that the correlations improve in multivariate regression analyses. 相似文献
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The interaction of TL(OH)3, with excess lactic acid indicated the formation of Tl(LA)3 where LA stands for the anion of lactic acid. The structure of the complex was predicted from elemental analyses and IR spectra. The thermal decomposition of the complex using TG, DTG and DTA gave supporting evidence for the predicted structure. The kinetics of thermal decomposition were also studied employing various computational methods. 相似文献
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The Padmakar–Ivan (PI) index of a graph G is defined as PI , where for edge e=(u,v) are the number of edges of G lying closer to u than v, and is the number of edges of G lying closer to v than u and summation goes over all edges of G. The PI index is a Wiener–Szeged-like topological index developed very recently. In this paper, we describe a method of computing
PI index of benzenoid hydrocarbons (H) using orthogonal cuts. The method requires the finding of number of edges in the orthogonal
cuts in a benzenoid system (H) and the edge number of H – a task significantly simpler than the calculation of PI index directly
from its definition.
On the eve of 70th anniversary of both Prof. Padmakar V. Khadikar and his wife Mrs. Kusum Khadikar. 相似文献
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KM Varier AM Vinodkumar NVSV Prasad PV Madhusudhana Rao DL Sastry Lagy T Baby MC Radhakrishna NG Puttaswamy JJ Das P Sugathan N Madhavan AK Sinha DO Kataria 《Pramana》1999,53(3):529-533
Large enhancements have been observed in the sub-barrier fusion cross sections for Ti+Ni systems in our previous studies.
Coupled channel calculations incorporating couplings to 2+ and 3− states failed to explain these enhancements completely. A possibilty of transfer channels contributing to the residual enhancements
had been suggested. In order to investigate the role of relevant transfer channels, measurements of one- and two-nucleon transfer
were carried out for 46,48Ti+61Ni systems. The present paper gives the results of these studies. 相似文献
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Synthesis, spectral and solution studies on 2-ethyl imidazolate-bridged (2-EtIm) homo-binuclear copper(II)-copper(II) and
hetero-binuclear copper(II)-zinc(II) homologue are described. Magnetic moment values of homo-binuclear complexes indicate
that the imidazolate group can mediate antiferromagnetic interactions. Optical spectra of hetero-binuclear complex at varying
pH values suggest that the imidazolate-bridged complex is stable over the pH-range 7.15–10.0. 相似文献