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- V K Agrawal, P V Khadikar
- Bioorganic & medicinal chemistry
- 2001

A QSAR analysis has been carried out on the toxicities of 40 mono-substituted nitrobenzenes using recently introduced PI and Sz indices, as well as older molecular redundancy (MRI) and Balaban indices (J). The results have shown that no statistically significant mono-parametric QSAR models are possible. Also, that along with PI, Sz, MRI and J indices are… (More)

- Mona Jaiswal, Padmakar V Khadikar, Andrea Scozzafava, Claudiu T Supuran
- Bioorganic & medicinal chemistry letters
- 2004

QSAR study on the tumor-associated transmembrane carbonic anhydrase IX (CA IX) isoenzyme has been made using a large pool of distance-based topological indices : W, Sz, PI (0)chi, (1)chi, (2)chi,(0)chi(v), (1)chi(v), (2)chi(v). A combined set of 32 aromatic and heterocyclic compounds, including the six clinically used derivatives: acetazolamide,… (More)

- V K Agrawal, R Srivastava, P V Khadikar
- Bioorganic & medicinal chemistry
- 2001

Antimalarial activity of a series of sulfonamide derivatives (2,4-diamino-6-quinazoline sulfonamides) was modeled topologically using Wiener (W)-, and Szeged (Sz)-indices. The regression analysis of the data has shown that better results are obtained in multiparametric regressions upon introduction of indicator parameters. Predicting ability of the models… (More)

- Vijay K Agrawal, Rashmi Sohgaura, Padmakar V Khadikar
- Bioorganic & medicinal chemistry
- 2002

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… (More)

- Vijay K Agrawal, Ruchi Sharma, Padmakar V Khadikar
- Bioorganic & medicinal chemistry
- 2002

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… (More)

- Vijay K Agrawal, Padmakar V Khadikar
- Bioorganic & medicinal chemistry letters
- 2003

The present paper deals with the modelling of carbonic anhydrase inhibitory activity of sulfonamides using molecular negentropy (N). Excellent results are obtained in multiple regression analysis upon introduction of indicator parameters. The results are critically discussed on the basis of statistical data obtained from regression analysis.

- Abhilash Thakur, Mamta Thakur, Padmakar V Khadikar, Claudiu T Supuran, Purushottam Sudele
- Bioorganic & medicinal chemistry
- 2004

QSAR study on benzenesulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory Balaban index (J). The regression analysis has shown that even in monoparametric regression this index gave excellent results. Furthermore, using the combination of the Balaban Index (J) with the first-order Randic connectivity index ((1)chi) and… (More)

- Alexandru T Balaban, Padmakar V Khadikar, Claudiu T Supuran, Abhilash Thakur, Mamta Thakur
- Bioorganic & medicinal chemistry letters
- 2005

The supramolecular complexing ability vis-à-vis pKa estimation of a large series of 43 sulfonamides was made using a series of molecular descriptors including topological indices. The set of topological indices chosen also contains Balaban (J) and a variety of Balaban type indices: J, Jz, Jm, Jv, Jc, and Jp. The results have shown that the most… (More)

- Vijay K Agrawal, Shachi Srivastava, Padmakar V Khadikar, Claudiu T Supuran
- Bioorganic & medicinal chemistry
- 2003

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… (More)

- V K Agrawal, P V Khadikar
- Bioorganic & medicinal chemistry
- 2001

H(3)-receptor antagonists activity in terms of -log K(i) for a series of acylated histamine derivatives was modeled using topological indices, namely negentropy (N), molecular redundancy (MRI), and valence connectivity index ((m)x(v)) indices. Excellent results were obtained in multiple regression analysis upon the introduction of a dummy parameter… (More)