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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.


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.


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.


Deeb O.,Al-Quds University | Khadikar P.V.,Laxmi Fumigation and Pest Control Pvt. | 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.


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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