Laxmi Fumigation and Pest Control Pvt.

Indore, India

Laxmi Fumigation and Pest Control Pvt.

Indore, India

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Deeb O.,Al-Quds University | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. Ltd. | Goodarzi M.,Islamic Azad University of Arak
Journal of the Iranian Chemical Society | Year: 2011

Linear and non-linear quantitative structure property relationship (QSPR) models for predicting the gas/particle partitioning coefficients of semivolatile organic compounds were developed based on partial least squares (PLS) and artificial neural network (ANN) to identify a set of structurally based numerical descriptors. Multilinear regression (MLR) was used to build the linear QSPR models using combination of the compounds structural descriptors and topological indices related to environmental conditions such as temperature, pressure and particle size. The prediction results for PLS and ANN models give very good coefficient of determination (0.97). In consistent with experimental studies, it was shown that linear and non-linear regression analyses are useful tools to predict the relationship between the calculated descriptors and gas/particle partitioning coefficient.


Deeb O.,Al-Quds University | Goodarzi M.,Islamic Azad University of Arak | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. Ltd.
Chemical Biology and Drug Design | Year: 2012

Linear and nonlinear quantitative structure activity relationship models for predicting the inhibitory activities of sulfonamides toward different carbonic anhydrase isozymes were developed based on multilinear regression, principal component-artificial neural network and correlation ranking-principal component analysis, to identify a set of structurally based numerical descriptors. Multilinear regression was used to build linear quantitative structure activity relationship models using 53 compounds with their quantum chemical descriptors. For each type of isozyme, separate quantitative structure activity relationship models were obtained. It was found that the hydration energy plays a significant role in the binding of ligands to the CAI isozyme, whereas the presence of five-membered ring was detected as a major factor for the binding to the CAII isozyme. It was also found that the softness exhibited significant effect on the binding to CAIV isozyme. Principal component-artificial neural network and correlation ranking-principal component analysis analyses provide models with better prediction capability for the three types of the carbonic anhydrase isozyme inhibitory activity than those obtained by multilinear regression analysis. The best models, with improved prediction capability, were obtained for the hCAII isozyme activity. Models predictivity was evaluated by cross-validation, using an external test set and chance correlation test. © 2011 John Wiley & Sons A/S.


Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. | Ashrafi A.R.,University of Kashan | Diudea M.V.,Babes - Bolyai University | Aziz S.,Devi Ahilya University | And 4 more authors.
Journal of Computational and Theoretical Nanoscience | Year: 2013

The paper describes the calculation of a new topological index called Sadhana index, abbreviated as Sd. This index is found very useful for studying problems related to carbon-nanotubes (CNTs). It 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 Padmakar-Ivan (PI) indices. Copyright © 2013 American Scientific Publishers.


Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. | Acharya H.,Laxmi Fumigation and Pest Control Pvt. | Pandit S.,Laxmi Fumigation and Pest Control Pvt. | Agrawal V.K.,National Institute of Technical Teachers Training and Research | Shaik B.,National Institute of Technical Teachers Training and Research
Journal of Computational and Theoretical Nanoscience | Year: 2012

The present paper describes a method for estimating energy of carbon nanotubes employing Iterated "Sum" versus "Product" operation. Copyright © 2012 American Scientific Publishers. All rights reserved.


Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. | Supuran C.T.,University of Florence | Das Manikpuri A.,IPS Academy | Singh S.,Barely College | Lakhwani M.,Institute of Management Sciences
Journal of the Indian Chemical Society | Year: 2011

Known for decades, the metalloenzymes carbonic anhydrases (CAs, EC 4.2.1.1) are widespread all over the phylogenetic tree. In the last years, it has emerged that in addition to their well-known role for the development of diuretics or anti-glaucoma drugs, inhibitors of these enzymes may lead to novel antiobesity and anticancer therapies. Two mitochondrial CA isoforms are involved in lipogenesis and their inhibition leads to diminished fatty acid biosynthesis. Two Tran membrane, tumour associated isozymes are highly over expressed and involved in signalling/pH regulation processes within hypoxic tumors. Specific inhibitors for both types of such Isoforms have been developed and some of their are in clinical evaluations. A review on Quantitative Structure-Activity Relationships (QSARs) studies of CA inhibitors is. presented. The expectations of QSAR models are initially discussed, followed by model validation, estimation of predictive power of QSAR models, modeling approaches, quality of data and statistical methods used in making QSAR analyses for this class of pharmacological agents. A variety of examples of QSAR studies related to aromatic, heterocyclic and/or aliphatic sulfonamide CA inhibitors are discussed in detail, for various CA isoforms among the 15 presently known in humans, which present Interest in designing antioglaucoma, antiobesity or anticancer agents/diagnostic tools. Carbonic anhydrase activators targeting human isoforms I, II, IV, VII and XIV (present among others in the brain) may lead to novel therapies for Alzheimer's disease, memory therapy and aging, since the levels of such isozymes are much diminished in the brain of patients suffering of these diseases.


Aziz S.,Institute of Engineering and Technology | John P.E.,TU Ilmenau | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt.
Journal of the Indian Chemical Society | Year: 2010

Structural codes vis-à-vis structural counts, like polynomials of a molecular graph, are important in computing graph-theoretical descriptors which are commonly known as topological indices. These indices are most important for characterizing carbon nanotubes (CNTs). In this paper we have computed Sadhana index (Sd) for phcnylenes and their hexagonal squeezes using structural codes (counts). Sadhana 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. It has the similar discriminating power as that of the Weiner (W)-, Szeged (Sz)-, and PI-indices. The methodology is useful for computing Sadhana index in drug designing.


Sohani N.,The Academy of Management | Manikpuri A.D.,Azimpremji Foundation | Singh J.,A.P.S. University | Singh S.,P.A. College | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt.
Oxidation Communications | Year: 2014

The paper describes the use of topological indices for the estimation of triplet excitation energy of polycyclic aromatic hydrocarbons (PAHs). Combination of HO MO-LUMO gap, Austin model 1 (AMI) and parameterisation (PM3) parameters with J and Jhetv yielded excellent models. Further improvement in the quality of correlation resulted by addition of the Szeged index. The results are critically discussed on the basis of variety of statistical parameters.


Louis B.,Sultan Qaboos University | Agrawal V.K.,A.P.S. University | Agrawal V.K.,National Institute of Technical Teachers Training and Research NITTTR Shamla Hills | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. Ltd
European Journal of Medicinal Chemistry | Year: 2010

The machine learning methods artificial neural network (ANN) and support vector machine (SVM) techniques were used to model intrinsic solubility of 74 generic drugs. The models obtained were compared with those obtained using multiple linear regression (MLR) analysis. Cluster analysis was used to split the data into a training set and test set. The appropriate descriptors were selected using a wrapper approach with multiple linear regressions as target learning algorithm. The descriptor selection and model building were performed with 10 fold cross validation using the training data set. The linear model fits the training set (n = 60) with R2 = 0.814, while ANN and SVM higher values of R2 = 0.823 and 0.835, respectively. Though the SVM model shows improvement of training set fitting, the ANN model was slightly superior to SVM and MLR in predicting the test set. The quantitative structure-property relationship study suggests that the theoretically calculated descriptors log P, first-order valence connectivity index (1χv), delta chi (Δ2χ) and information content ( 2IC) have relevant relationships with intrinsic solubility of generic drugs studied. © 2010 Elsevier Masson SAS. All rights reserved.


Aziz S.,Institute of Engineering and Technology | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. | John P.E.,Technical University Limenau
Journal of Computational and Theoretical Nanoscience | Year: 2010

The Sadhana index, abbreviated as Sd, 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. The Sd index has the similar discriminating power as that of Wiener (W), Szeged (Sz) and PI indices. A mathematical formula for calculating the Sd index of phenylene (PH) and its hexagonal squeeze (HS) is derived. A simple relation between the two is also given. Copyright © 2010 American Scientific Publishers All rights reserved.


Ashrafi A.R.,University of Kashan | Nassaj F.,University of Kashan | Faghani M.,University of Kashan | Khadikar P.V.,Laxmi Fumigation and Pest Control PVT
Studia Universitatis Babes-Bolyai Chemia | Year: 2012

Let E(NH[n]) denotes the energy of a five pentagons nanohorn, where n is the number of layers of NH[n]. In this paper, some calculations are given in view of estimating the energy of nanohorns.

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