Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution

Khadikar, Padmakar V.; Singh, Shalini; Jaiswal, Mona; Mandloi, Dheeraj

doi:10.1016/j.bmcl.2004.06.094

Cited by 11 publications

(13 citation statements)

References 21 publications

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“…Such models are not allowed statistically. 22,[29][30][31][32][33] In order to confirm our findings we have compared the calculated log1/C values from equations 5 and 6 with the observed values of log1/C. Such a comparison is shown in Table 6 and demonstrated in Figures 2 and 3.…”

Section: Resultsmentioning

confidence: 56%

“…Such models are not allowed statistically. 22,[29][30][31][32][33] From the results and discussion made above we conclude that the distance-based topological indices can be used successfully for modeling inhibition of E.Coli by sulfonamide and that for the present set of sulfonamides Szeged index (Sz) is found to be prominent. Also, that this index (Sz) yields statistically significant models upon combination with other molecular descriptors.…”

Section: Resultsmentioning

confidence: 98%

“…Also, that models containing two or more topological (except J) indices may suffer from defect due to correlation [22][23][24] . However, such cases are nicely dealt with Randic 30 and we will use his recommendations to analyze such cases. Initial regression analysis indicated that out of the 12 molecular descriptors used Sz in combination of physicochemical descriptor plays a dominating role in modeling the activity.…”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

QSAR study on inhibition of E. Coli by sulfonamides

Thakur¹,

Thakur²,

Khadikar³

2006

Arkivoc

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The paper describes a QSAR study on inhibition of E. Coli by sulfonamides using distance-based topological indices. The sulfonamides discussed consists of 39 derivatives with substitution at 2-, 3-and 4-positions as well as having some di-substitution. Application of multiple linear regression analysis indicated that combination of distance-based topological indices with ad hoc molecular descriptors and indicator parameters yielded statistically significant model for modeling inhibitory activity (log1/C) of E. Coli. Predictive potential of the model is obtained by cross-validation parameters as well as by using a variety of other statistics. The results have indicated that there is no involvement of a positive hydrophobic term (logP) in the inhibition process, suggesting that the binding of the sulfonamides to the active center does not depend on hydrophobic interactions. Final selection of potential sulfonamide is made by molecular modeling.

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Section: Resultsmentioning

confidence: 56%

Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

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QSAR study on inhibition of E. Coli by sulfonamides

Thakur¹,

Thakur²,

Khadikar³

2006

Arkivoc

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“…al [13,14] as first derivative of sadhana polynomial evaluated at x = 1 [13][14][15][16][17][18] In chemical, physics and nano sciences, we have the appealing structure, especially symmetric structure with chemical constitution purporting. Carbon exists in several forms in nature.…”

Section: K))mentioning

confidence: 99%

On the SD-Polynomial and SD-Index of an Infinite Class of “Armchair Polyhex Nanotubes”

Farahani

2014

ILCPA

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“…Such an index was conceived by one of the authors (PVK) and he proposed to call this index as Sadhana index and abbreviated it as Sd. [3][4][5] At that time no mathematical definition was given to this index. It is in this paper that for the first time we provide such a mathematical definition to the Sd index.…”

Section: Introductionmentioning

confidence: 99%

Sadhana: A New Topological Index for Carbon Nanotubes (CNTs)

Aziz¹,

Manikpuri²,

Khadikar³

et al. 2009

Jnl of Comp & Theo Nano

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The paper describes the calculation of a new topological index called Sadhana index, abbreviated as Sd. This index will be very useful for studying problems related to carbon-nanotubes (CNTs). This index is a very simple W-Sz-PI-type topological index obtained by summing the number of edges on both sides of the elementary cuts of benzenoid graphs. However, unlike Wiener index, Sadhana index is applicable to cyclic graphs only. The Sd index has the similar discriminating power as that of Wiener (W), Szeged (Sz) and PI indices.

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Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution

Cited by 11 publications

References 21 publications

QSAR study on inhibition of E. Coli by sulfonamides

QSAR study on inhibition of E. Coli by sulfonamides

On the SD-Polynomial and SD-Index of an Infinite Class of “Armchair Polyhex Nanotubes”

Sadhana: A New Topological Index for Carbon Nanotubes (CNTs)

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