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Vijay K Agrawal

Publications and source records attributed to Vijay K Agrawal.

At least 19 recordsLinked to original sources
PubMed2006

QSAR studies on benzopyran potassium channel activators.

QSAR studies on a series of benzopyrans as potassium channel activators have been carried out using a large set of distance-based topological indices. In addition, the molecular descriptors namely: negentropy and molecular redundancy indices have also been used. The relaxant potency in rat trachea, expressed as pEC(50) was used for biological characterization of the benzopyrans. The results have shown that pEC(50) can be modeled excellently in multiparametric model in that we have to include an indicator parameter. The predictive powers of the proposed models are discussed on the bases of cross-validation parameters.

Animals↗
PubMed2006

QSAR study on topically acting sulfonamides incorporating GABA moieties: a molecular connectivity approach.

A quantitative Structure-activity relationship study (QSAR) on a set of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors is reported using first-order valence connectivity index ((1)chi(v)). The inhibitory activity against three isozymes CAI, CAII (cystolic forms), and CAIV (membrane bound form), some of which are involved in important physiological processes, were considered for this purpose. All the three activities were excellently modeled by (1)chi(v) in multi-parametric regression containing indicator parameters. The results are critically discussed on the basis of various regression parameters.

Carbonic Anhydrase Inhibitors↗
PubMed2005

QSAR study on carbonic anhydrase inhibitors: water-soluble sulfonamides incorporating beta-alanyl moieties, possessing long lasting-intra ocular pressure lowering properties--a molecular connectivity approach.

A QSAR study on a series of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, and more precisely on water-soluble sulfonamides incorporating beta-alanyl moieties, possessing long lasting intra-ocular pressure lowering properties, was carried out using a series of distance-based topological indices. The regression analysis has shown that out of the pool of topological indices used, the 1chi (first-order Randic connectivity index) is the best one for modeling CA inhibitory properties against all three investigated isozymes, the cytosolic CA I, CA II and the membrane-bound CA IV, and that excellent results are obtained in multiparametric regressions. The results are critically discussed on the basis of statistical parameters.

Alanine↗
PubMed2005

A novel method of estimation of lipophilicity using distance-based topological indices: dominating role of equalized electronegativity.

Attempt is made to propose yet another method of estimating lipophilicity of a heterogeneous set of 223 compounds. The method is based on the use of equalized electronegativity along with topological indices. It was observed that excellent results are obtained in multiparametric regression upon introduction of indicator parameters. The results are discussed critically on the basis various statistical parameters.

Electrons↗
PubMed2004

QSAR study on carbonic anhydrase inhibitors: aromatic/heterocyclic sulfonamides containing 8-quinoline-sulfonyl moieties, with topical activity as antiglaucoma agents.

Quantitative structure-activity-relationship (QSAR) study on aromatic/heterocyclic sulfonamides containing 8-quinoline-sulfonyl carbonic anhydrase (CA) inhibitors has been carried out topologically using first-order valence connectivity index ((1)chi(v)). Excellent results are obtained against all the three isozymes; CA I, II and IV of the zinc enzyme CA by using indicator parameters along with (1)chi(v).

Administration, Topical↗
PubMed2004

QSAR study on phosphoramidothioate (Ace) toxicities in housefly.

The present paper describes quantitative structure-activity relationships (QSARs) formulated for a series of phosphoramidothioate (Ace II) analogs. The k(e) values for Ace II-induced inhibition of fly-acetylcholinesterase as well as LD50 for housefly exposed to Ace II analogs were governed by distance-based topological as well as information theoretic indices. In addition, we have also modeled lipophilicity of the phosphoramidothioates used. Excellent results are obtained in each case. The predictive ability of the models were discussed on the basis of cross-validated parameters.

Animals↗
PubMed2003

QSAR study on 5-lipoxygenase inhibitors using distance-based topological indices.

QSAR study on a large set of 5-lipoxygenase inhibitors has been carried out using distance-based topological indices. Regression analysis of the data has indicated that an excellent model is obtained when these topological indices are combined with some classical molecular descriptors. The obtained models are critically discussed and examined.

Lipoxygenase Inhibitors↗
PubMed2003

Quantitative structure-activity relationship study on sulfanilamide schiff's bases: carbonic anhydrase (CA) inhibitors.

The paper deals with quantitative structure-activity studies on a group of sulfanilamide Schiff's base inhibitors of carbonic anhydrase (CA) using distance-based topological indices. The regression analysis of the data has shown that the activities of the compounds used in inhibiting Carbonic AnhydraseII (CAII) activity can be modeled excellently in multi-parametric model in that some indicator parameters are also involved. The results are discussed critically.

Carbonic Anhydrase II↗
PubMed2003

QSAR Study on tadpole narcosis.

This paper deals with a Quantitative Structure-Activity Relationship (QSAR) study on a large set of 123 compounds using a combination of topological indices as well as Abraham's molecular descriptors. The results have shown that an excellent model (R=0.9542) is obtained in hexa-parametric correlation containing W, logRB (topological indices) along with R2, sigmapi2H, sigmabeta2O and Vx as the correlating parameters. The results are discussed critically.

Animals↗
PubMed2003

Topological designing of 4-piperazinylquinazolines as antagonists of PDGFR tyrosine kinase family.

Topological designing of a series of 4-piperazinylquinazolines as antagonists of platelet-derived growth factor receptor (PDGFR) tyrosine kinase family has been reported using a series of distance-based topological indices. Regression analysis of the data, using maximum R(2) method indicated that inhibitory activity, pIC(50) (microm), in cellular PGDFR phosphorylation assay can be modelled excellently in multi-parametric model. The results are discussed critically using cross-validated parameters.

Animals↗
PubMed2002

QSAR studies on antimalarial substituted phenyl analogues and their N(omega)-oxides.

A quantitative structure--activity relationship (QSAR) study on a series of substituted phenyl analogues 5-[(7-chloro-4-quinolinyl)amino]-3-[(alkylamino)methyl](1,1'-biphenyl)-2-ols and their N(omega)-oxides was made using various combinations of electronic and topological parameters. Several statistically significant regression expressions were obtained using multiple regression analyses. These regressions may be considered as mathematical models for investigating antimalarial activities of the compounds under present study. The antimalarial activity mechanism was investigated using combinations of E(L) and E(H), independently with other molecular descriptors.

Antimalarials↗
PubMed2002

QSAR studies on carbonic anhydrase inhibitors: a case of ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides.

QSAR studies on modelling of biological activity (hCAI) for a series of ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides have been made using a pool of topological indices. Regression analysis of the data showed that excellent results were obtained in multiparametric correlations upon introduction of indicator parameters. The predictive abilities of the models are discussed using cross-validation parameters.

Animals↗
PubMed2002

QSAR study on competition binding of rodenticides (PATs) to H(1) receptor in rat and guinea pig brain.

A quantitative structure-activity relationship (QSAR) study on binding activity for a series of rodenticides (PAT analogues) to the [(3)H]-mepyramine-labeled H(1) receptor in rat and guinea pig brain is attempted topologically. From the pool of molecular descriptors we, observed that the most significant descriptor is the molecular redundancy index (MRI). Multiple regression analysis gave excellent results with MRI upon introduction of some dummy parameters (indicator parameters). Predictive ability of the proposed models is discussed using cross-validation parameters.

Aniline Compounds↗
PubMed2002

QSAR studies on biological activity of piritrexim analogues against pc DHFR.

Quantitative structure-activity relationship (QSAR) studies for 2,6-substituted 2,4-diaminopyrido[3,2-d] pyrimidine analogues of piritrexim (PTX) as inhibitors of dihydrofolate reductase (DHFR) are now made using topological indices. The results have shown that best models are obtained by multiparametric analysis. The predictive potential of the model is discussed on the basis of a cross-validation method.

Alcohol Oxidoreductases↗
PubMed2002

Quantitative structure-activity relationship studies on 5-phenyl-3-ureido-1,5-benzodiazepine as cholecystokinin-A receptor antagonists.

Quantitative structure-activity relationship (QSAR) studies on a series of 5-phenyl-3-ureido-1,5-benzodiazepine-2,4-diones has been carried out using a pool of distance-based topological indices. Step-wise regression analysis indicated that penta-parametric regression expression containing Sz, B, Ip1, Ip2 and Ip3 is the most potent and selective for CCK-A affinity. The predictive potential of the model is discussed on the basis of cross-validation parameters as well as by estimating root mean square (RMSR) of the residuals.

Algorithms↗
PubMed2002

Prediction of lipophilicity of polyacenes using quantitative structure-activity relationships.

Predictive models for the lipophilicity (logP) of first 25 derivatives of polyacenes are reported. The models are derived from distance-based numerical descriptors which encode information about topology of each compounds in the data set. A new PI-type index called Sadhna index and abbreviated as Sd is introduced for the first time, and its relative correlation potential is established using the results obtained from Wiener (W), Szeged (Sz), first-order Randic connectivity (chi), and Padmakar-Ivan indices. The data show that lipophilicity (logP) is best modelled in bi-parametric model containing PI and Sd indices. The effect due to size, shape, branching, steric and polarity effects on the exhibition of lipophilicity is critically discussed. The predictive ability of the models is discussed on the basis of cross-validation parameters.

Algorithms↗