Topological estimation of proton-ligand formation constants of potential antitumour agents: Salicylhydroxamic acids

Karmarkar, Sneha; Khadikar, Padmakar V.; Agrawal, Vijay K.; Mathur, Keshav C.; Mandloi, Manorama; Joshi, S. K.

doi:10.1007/bf02704299

Cited by 7 publications

(8 citation statements)

References 5 publications

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“…A few basic mathematical properties of Sz were established, − and its certain chemical, biochemical, and environmental applications were reported. − …”

Section: Introductionmentioning

confidence: 99%

A Novel PI Index and Its Applications to QSPR/QSAR Studies

Khadikar¹,

Karmarkar²,

Agrawal

2001

J. Chem. Inf. Comput. Sci.

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177

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A novel topological index, PI (Padmakar-Ivan index), is derived in this paper. The index is very simple to calculate and has disseminating power similar to that of the Wiener (W) and the Szeged (Sz) indices. The comprehensive studies show that the proposed PI index correlates highly with W and Sz as well as with physicochemical properties and biological activities of a large number of diversified and complex compounds. The proposed PI index promises to be a useful parameter in the QSPR/QSAR studies. The stability of each model is demonstrated by applying cross-validation test. Furthermore, more favorable comparison with other representative indices such as the Randic index is also made in order to establish the predictive ability of the PI index. The results have shown that in several cases the PI index gave better results.

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“…A few basic mathematical properties of Sz were established, − and its certain chemical, biochemical, and environmental applications were reported. − …”

Section: Introductionmentioning

confidence: 99%

A Novel PI Index and Its Applications to QSPR/QSAR Studies

Khadikar¹,

Karmarkar²,

Agrawal

2001

J. Chem. Inf. Comput. Sci.

Self Cite

177

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“…Then we define two subsets of the vertex set of G as follows: 1. Protonation constants [14,75] 2. Szeged as substituent constant [55] 3.…”

Section: Definition Of Szeged Index (Sz)mentioning

confidence: 99%

“…Estimation of proton-ligand formation constants is the first reported application of Szeged index [14,75] in that salicylhydroxamic acid (SHA) and its nuclear substituted derivatives were used (see formula below):…”

Section: Proton-ligand Formation Constantsmentioning

confidence: 99%

“…Consequently, the correlation between pK and Sz for the set of 25 SHAs [14,75] were classified in to two categories:…”

Section: Szeged Index (Sz) As a Novel Substituent Constant [4950]mentioning

confidence: 99%

“…Important physicochemical properties, which were modeled using Szeged index being: molecular weight (MW) [68], density (d) [68], boiling point (bp) [68], vapor pressure (VP) [35], molar volume (MV) [68] , molar refraction (MR) [35], parachor (PR) [68], van der Waals volume (Vw) [68], equalized electro negativity (χ eq ) [68], dipole moments (µ) [68], proton-ligand formation constants [75,141]and polarizability (α) [68]. In addition, some spectroscopic parameters, such as infra red (i.r.)…”

Section: Applications Of Szeged Index For Modeling Physicochemical Prmentioning

confidence: 99%

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Szeged Index - Applications for Drug Modeling&#

Khadikar¹,

Karmarkar²,

Agrawal

et al. 2005

LDDD

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In this review we describe various applications of Szeged (Sz) index for modeling physicochemical properties as well as physiological activities of organic compounds acting as drugs or possess pharmacological activity.Keywords: Szeged index, physicochemical properties, biological activity, drug design, QSPR, QSAR, QSTR, multiple regression analysis. # On the eve of 70 th birthday of both Prof. Padmakar V. Khadikar and his wife Mrs. Kusum Khadikar.

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Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

Dutt

Мадан

2009

Med Chem Res

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Recently reported, new-generation superaugmented eccentric connectivity indices SA n c ð Þ have been significantly improved for the purpose of QSAR/ QSPR modeling. Four new superaugmented eccentric connectivity indices (denoted by: SA n c 4 ; SA n c 5 ; SA n c 6 ; and SA n c 7 ) along with their topochemical versions (denoted by: SAc n c 4 ; SAc n c 5 ; SAc n c 6 ; and SAc n c 7 ) have been conceptualized in the present study. The values of these indices for all the possible structure of three, four, and five vertices were computed using an in-house computer program. Proposed topological indices revealed absence of intercorrelation with Wiener's index (W), Balaban's index (D), Randic's molecularconnectivity index (v), and eccentric connectivity index (n c ). The superaugmented eccentric connectivity index-7 SA n c 7 À Á exhibited exceptionally high discriminating power of the order of [300,000 for all possible structures containing only five vertices. High sensitivity toward branching, exceptionally high discriminating power amalgamated with negligible degeneracy offer proposed indices a vast potential for use in the characterization of structures, similarity/dissimilarity studies, lead identification, lead optimization, combinatorial library design, and quantitative structure-activity/structure-property relationships to facilitate drug design.

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Topological estimation of proton-ligand formation constants of potential antitumour agents: Salicylhydroxamic acids

Cited by 7 publications

References 5 publications

A Novel PI Index and Its Applications to QSPR/QSAR Studies

A Novel PI Index and Its Applications to QSPR/QSAR Studies

Szeged Index - Applications for Drug Modeling&#

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

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