13 research outputs found
Prediction of antimalarial activity of some cyclic peroxy ketals using physico-chemical and topological indices
No full textModeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)
No full text
Modeling of mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 : Role of hydrophobicity and topological indices
No full textQSAR and Computer Chemical Laboratories, A. P. S. University, Rewa-486 003, Madhya Pradesh, India
E-mail : [email protected], [email protected]
Research Division, Laxmi Fumigation and Pest Control, Pvt. Ltd., 3, Khatipura, Indore-452 007,
Madhya Pradesh, India
E-mail : [email protected]
Manuscript received 22 January 2008, revised 22 February 2008, accepted 23 February 2008
Topological modeling of mutagenicity of 88 aromatic and heteroaromatic amines acting on Salmonella typhimurium is reported using distance-based and connectivity indices including Balaban and Balaban type indices. The dependence of mutagenic activity is investigated under three different headings : (i) using topological indices alone; (ii) using log P in combination with the topological indices and (iii) using Balaban and Balaban type indices alone. The results have shown that though more or less similar results are obtained in all the three categories, the involvement of log p term gave slightly better results. Furthermore the results show that the mutagenic activity is a function of size of the aromatic ring system. The results are discussed critically using a variety of statistical parameters
QSAR and Molecular Docking Studies on a Series of Cinnamic Acid Analogues as Epidermal Growth Factor Receptor (EGFR) Inhibitors
Get PDFQuantitative structure-activity relationship (QSAR) and docking studies have been
performed on a large series of cinnamic acid analogues studied by various authors as Epidermal
Growth Factor Receptor (EGFR) inhibitors. A multiple linear regression (MLR) analysis has
shown that electronic properties of these compounds are the governing factors of their activity
and docking study has shown that compounds can form hydrogen bonds with the receptor and
have effective steric interactions involving dispersion forces. Using the MLR model, some new
compounds were proposed that have higher potency than the existing ones.Declared non
QSPR Study on the Estimation of Solubility of Drug‐like Organic Compounds: A Case of Barbiturates
No full textUse of Physicochemical and Topological Parameters in Estimating Anti-Cancer Activity of Benzothiazole Derivatives
No full textModeling of lipophilicity of some organic compounds using structural and topological indices
No full textQSAR and Computer Chemical Laboratories, A. P. S. University, Rewa-486 003, Madhya Pradesh, India
E-mail : [email protected], [email protected]
Research Division, Laxmi Fumigation and Pest Control Pvt. Ltd., 3, Khatipura, lndore-452 007, Madhya Pradesh, India
E-mail : [email protected]
Manuscript received 22 April 2008. accepted 19 December 2008
In the present work we have considered miscellaneous set of 48 compounds and modeled their log P using classical as well as topological descriptors. The results indicate that the estimation (modeling) of Jog P is very much effective when the structural and topological descriptors are used together. The most appropriate model for the estimation (modeling) of log P indicated that by using the combination of structural and topological descriptors the results account for 93% variation in log P
Comparative QSAR Study on Para-substituted Aromatic Sulphonamides as CAII Inhibitors: Information vs. Topological (distance-based and connectivity) Indices
Get PDFComparative quantitative structure–activity relationship
studies on para-substituted aromatic sulphonamides
carbonic anhydrase II (CAII) inhibitors
are reported in this paper. The study is made utilizing
(i) information indices along; (ii) distance-based
and connectivity indices and (iii) combination of
information, distance-based and connectivity type
topological indices. The study has shown that distance-
based and connectivity type indices are superior
for modelling, monitoring and estimating CAII
inhibition. The results are critically discussed using
a variety of statistical parameters. Our results
show that starting from the mono-parametric
regression itself, our results are superior: Furthermore,
our methodology allowed carrying out much
higher-parametric regressions, yielding a nine-parametric
model with R2 as high as 0.8375. The eightparametric
regression, gave R2 = 0.8343. As there
is not much difference, we have considered the
eight-parametric regression the best.One of the authors, Shalini Singh expresses her thanks to the
Department of Science & Technology, Government of India, New
Delhi, for awarding D ST project SR ⁄ WOS-A ⁄ CS ⁄ 61 ⁄ 2004 under
Woman Scientists scheme and to Principal for his interest and for
providing facility to carry out this work
