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Yadav M.,Softvision College | Joshi S.,Government Degree College | Nayarisseri A.,Bioinformatics Research Laboratory | Jain A.,Banasthali University | And 2 more authors.
Interdisciplinary Sciences: Computational Life Sciences | Year: 2013

Global QSAR models predict biological response of molecular structures which are generic in particular class. A global QSAR dataset admits structural features derived from larger chemical space, intricate to model but more applicable in medicinal chemistry. The present work is global in either sense of structural diversity in QSAR dataset or large number of descriptor input. Forty phenethylamine structure derivatives were selected from a large pool (904) of similar phenethylamines available in Pubchem database. LogP values of selected candidates were collected from physical properties database (PHYSPROP) determined in identical set of conditions. Attempts to model logP value have produced significant QSAR models. MLR aided linear one-variable and two-variable QSAR models with their respective R2 (0.866, 0.937), R2A (0.862, 0.932), F-stat (181.936, 199.812) and Standard Error (0.365, 0.255) are statistically fit and found predictive after internal validation and external validation. The descriptors chosen after improvisation and optimization reveal mechanistic part of work in terms of Verhaar model of Fish base-line toxicity from MLOGP, i.e. (BLTF96) and 3D-MoRSE -signal 15 /unweighted molecular descriptor calculated by summing atom weights viewed by a different angular scattering function (Mor15u) are crucial in regulation of logP values of phenethylamines. © 2013 International Association of Scientists in the Interdisciplinary Areas and Springer-Verlag Berlin Heidelberg. Source


Joshi S.,P.A. College | Yadav M.,Bioinformatics Research Laboratory | Paradkar L.,P.A. College | Anuraj N.S.,Bioinformatics Research Laboratory
Oxidation Communications | Year: 2012

QSAR modelling of minimum inhibitory concentration (-log MIC (nm)) of some phenols for the growth inhibition towards P. gingivalis, S.sorbrinius and S. artemidis using topological indices is described in the present paper. The indices used being distance and extended-connectivity type indices. For obtaining statistically significant models method of maximum -R 2 is used. Based on variety of statistical parameters an attempt is made to investigate relative potential of distance and extended-connectivity type indices for the estimation of-log MIC activity. Our results have shown that the distance-based indices together with connectivitytype indices play dominating role in modelling of-log MIC. The predictive ability of the models is discussed on the basis of statistical parameters. Source


Joshi S.,P.A. College | Yadav M.,Bioinformatics Research Laboratory | Paradkar L.,P.A. College | Anuraj N.S.,Bioinformatics Research Laboratory | Sharma S.,P.A. College
Oxidation Communications | Year: 2011

The paper describes QSAR modelling of the minimum inhibitory concentrations (-lg MIC (nM)) of some phenols for bacterial growth inhibition towards porphyromonas gingivalis (P. gingivalis), streptococcus sorbrinus (S. sobrinus) and selemonas artemidis (S. artemidis) using connectivity-type topological indices. Maximum R2method is used for obtaining statically significant models. Based on variety of statistical parameters an attempt is made to investigate relative potential of the indices used. Source


Natchimuthu V.,Bharathidasan University | Bandaru S.,Bioinformatics Research Laboratory | Nayarisseri A.,Bioinformatics Research Laboratory | Ravi S.,Bharathidasan University
Computational Biology and Chemistry | Year: 2016

The narrow therapeutic range and limited pharmacokinetics of available Antiepileptic drugs (AEDs) have raised serious concerns in the proper management of epilepsy. To overcome this, the present study attempts to identify a candidate molecule targeting voltage gated potassium channels anticipated to have superior pharmacological than existing potassium channel blockers. The compound was synthesized by reacting (S)-(+)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4] benzodiazepine5,11(10H,11aH)-dione with 4-(Trifluoromethyl) benzoic acid (C8H5F3O2) in DMF and N,N′-dicyclohexylcarbodiimide (DCC) which lead to the formation of an intermediate salt of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-(trifluoromethyl)benzamide with a perfect crystalline structure. The structure of the compound was characterized by FTIR, 1H NMR and 13C NMR analysis. The crystal structure is confirmed by single crystal X-ray diffraction analysis. The Structure-Activity Relationship (SAR) studies revealed that substituent of fluoro or trifluoromethyl moiety into the compound had a great effect on the biological activity in comparison to clinically used drugs. Employing computational approaches the compound was further tested for its affinity against potassium protein structure by molecular docking in addition, bioactivity and ADMET properties were predicted through computer aided programs. © 2016 Elsevier Ltd. All rights reserved. Source


Prasoona R.K.,Osmania University | Jyoti A.,Osmania University | Mukesh Y.,Softvision College | Nishant S.,Softvision College | And 3 more authors.
Interdisciplinary Sciences: Computational Life Sciences | Year: 2013

The present investigations include utility of latest statistical algorithm Support Vector Machine (SVM) to identify non-linear structure activity relationship between IC50 values and structures of C-aryl glucoside SGLT2 inhibitors. Training dataset consisted of forty molecules and the remaining six molecules were chosen for test set validation. SVM under Gaussian Kernel Function yielded non-linear QSAR models. Forward selection algorithm was applied after pruning and redundancy check on molecular descriptors. Internal validations of QSAR models have been achieved using R CV 2 (LOO), PRESS, SDEP and Y-Scrambling. SVM aided non-linear models are more efficient when optimization of Gaussian Kernel Function was introduced. Non-linear QSAR studies further identified atomic van der Waals volumes, atomic masses, sum of geometrical distances between O..S and degree of unsaturation as molecular descriptors and crucial structural requirements to model IC50 of C-aryl glucoside derivatives. © 2013 International Association of Scientists in the Interdisciplinary Areas and Springer-Verlag Berlin Heidelberg. Source

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