Amrāvati, India
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Mahajan D.T.,Vidya Bharati College | Masand V.H.,Vidya Bharati College | Patil K.N.,Vidya Bharati College | Hadda T.B.,University Mohammed Premier | And 2 more authors.
Bioorganic and Medicinal Chemistry Letters | Year: 2012

In present work, 53 synthetic prodiginines were selected to establish thriving CoMSIA (Comparative Molecular Similarity Indices Analysis) model to explore the structural features influencing their anti-malarial activity. POM (Petra/Osiris/Molinspiration) was carried out to get insight into requirements that can lead to the improvement of the activity of these molecules. The CoMSIA model, based on a combination of steric, electrostatic and H-bond acceptor/donor effects, is with R2 cv = 0.738 and R2 = 0.911. The analyses reveal that lipophilicity, hydrogen donor/acceptor and steric factors play crucial role. The study with constructive propositions could be useful for the design of new analogues with enhanced activity. © 2012 Elsevier Ltd. All rights reserved.


Masand V.H.,Vidya Bharati College | Mahajan D.T.,Vidya Bharati College | Hadda T.B.,University Mohammed Premier | Sheikh J.,Indian National Environmental Engineering Research Institute | Patil K.N.,Vidya Bharati College
Medicinal Chemistry Research | Year: 2012

With the purpose of designing new chemical entities with enhanced inhibitory potencies against Mycobacterium tuberculosis, the 3D-QSARCoMFAstudy carried out on biphenyl analogs of the tuberculosis drug, (6S)-2-nitro-6-{[4- trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5Himidazo[ 2,1-b][1,3]oxazine (PA-824), is presented here. The developed model showed a good correlative and predictive ability. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel PA-824 analogs having improved anti-TB activity. © Springer Science+Business Media, LLC 2011.


Hadda T.B.,University Mohammed Premier | Ali M.A.,SunRise University | Ali M.A.,Universiti Sains Malaysia | Masand V.,Vidya Bharati College | And 3 more authors.
Medicinal Chemistry Research | Year: 2013

In this study, we have amalgamated computational methodologies, viz. Petra, Osiris and Molinspiration (POM) to identify pharmacophores and antipharmacophores for antibacterial/antiviral activities of some 2-pyrazolines derivatives. Lipophilicity and the presence of tautomerism process are the major factors that govern the orientation to antibacterial and/or antiviral activity. On other hand, it was observed that these compounds have two different active sites and can inhibit both antiviral and antibacterial strains. Further, we have carried out receptor-based electrostatic analysis to confirm the electronic, steric and hydrophobic requirements for future modifications. The analyses provide substantial idea about the structural features responsible for their combined antibacterial/antiviral activity and provide guidelines for further modifications, with the aim of improving the activity and selectivity of designed drugs targeting HIV and tuberculosis microorganisms. © 2012 Springer Science+Business Media, LLC.


Masand V.H.,Vidya Bharati College | Mahajan D.T.,Vidya Bharati College | Patil K.N.,Vidya Bharati College | Hadda T.B.,University Mohammed Premier | And 3 more authors.
Chemical Biology and Drug Design | Year: 2013

In the present study, we have carried out extensive General Unrestricted Structure-Activity Relationships, conventional 3D-Quantitative Structure-Activity Relationships, and CoMFA analyses of synthetic prodiginines displaying moderate to high activities against Plasmodium Falciperum. 2D and 3D descriptors, various statistical parameters viz. R2, R2 adj, standard error, Y-randomization, etc., were checked to build fruitful 3D-Quantitative Structure-Activity Relationships model. The best five parametric 3D-Quantitative Structure-Activity Relationships model is with R2 = 0.924 and R2 pred = 0.901. CoMFA was performed to check the electrostatic and steric regions, which affect the activity. The CoMFA model is graphically inferred using contour plots, which provide insight into the structural requirements for increasing the activity of a compound. The General Unrestricted Structure-Activity Relationships model, with R2 = 0.940 and Q2 = 0.912, suggests that the presence of F on aromatic ring is good for activity. The analyses reveal that lipophilicity plays a crucial role in deciding the activity for these molecules. Extensive GUSAR, conventional 3D-QSAR and CoMFA analyses of anti-material activity of synthetic prodiginines have been carried out. The analyses reveal that lipophilicity play crucial role in deciding the activity for these molecules. © 2012 John Wiley & Sons A/S.


Alafeefy A.M.,Salman bin Abdulaziz University | Alqasoumi S.I.,King Saud University | Ashour A.E.,King Saud University | Masand V.,Vidya Bharati College | And 4 more authors.
European Journal of Medicinal Chemistry | Year: 2012

A new series of substituted quinazolin-4-(3H)-one-tyrphostin derivatives was prepared and screened for their cytotoxic activity against three tumor cell lines, namely human breast cancer cell line (MCF-7), human cervical cancer cell line (HeLa) and human hepatocellular liver carcinoma cell line (HepG2) using the colorimetric MTT assay. Among the current series, 10 compounds exhibited remarkable in vitro antiproliferative activity against the three tested cell lines with the IC50 values ranging from 0.009 to 0.015 mM. All the compounds showed suitable drug like characteristics according to Lipinski's rule. © 2012 Elsevier Masson SAS. All rights reserved.


Masand V.H.,Vidya Bharati College | Mahajan D.T.,Vidya Bharati College | Gramatica P.,University of Insubria | Barlow J.,Royal College of Surgeons in Ireland
Medicinal Chemistry Research | Year: 2014

In the present study, sixty phosphoramidate and phosphorothioamidate analogues of amiprophos methyl (APM) previously reported as potential antimalarial agents were selected to build GA-MLR QSAR models to determine the features that govern the antimalarial activity. In addition, field similarity analysis was performed to determine the molecular fields that are responsible for the difference in the activity. The two tautomeric forms, possible for the molecules in the present study, were considered to determine the effect of tautomerism on QSAR modelling. In the present analysis, a simplistic approach was employed with the assumption that all the molecules either exist in keto-type tautomeric form or in enol-type form. To get more results from QSAR analysis, multiple models were developed. All the models have been thoroughly validated according to the OECD principles. The best four-parametric GA-MLR QSAR model is with R2 = 0.787 and Rex2 = 0.806 for the keto form, and R2 = 0.785 and Rex2 = 0.770 for the enol form. In addition, optimum values for more easily interpretable descriptors like molecular weight (MW), lipophilicity (ALogP), etc., have been determined. The analysis reveals that consideration of tautomerism and multiple models development enhance the efficiency of QSAR analysis for lead optimization and for prediction of the activities of as-yet untested molecules. © Springer Science+Business Media 2014.


Shibi I.G.,Sree Narayana College | Aswathy L.,Sree Narayana College | Jisha R.S.,Sree Narayana College | Masand V.H.,Vidya Bharati College | And 2 more authors.
European Journal of Pharmaceutical Sciences | Year: 2015

The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In the present study, a series of 7-substituted-4-aminoquinoline derivatives were selected to understand their antimalarial properties computationally by molecular modeling techniques including 2D QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and molecular docking. The 2D-QSAR model built with four descriptors selected by genetic algorithm technique and CoMFA model showed satisfactory statistical results (Q2 = 0.540, R2ncv = 0.881, F value = 157.09). A reliable CoMSIA model out of the fourteen different combinations has a Q2 value of 0.638. The molecular docking studies of the compounds for 1CET as the protein target revealed that ten compounds showed maximum interactions with the binding site of the protein. The present study highlights the unique binding signatures of the ligands within the active site groove of the target and it explains the subtle differences in their EC50 values and their mechanism of inhibition. © 2015 Elsevier B.V. All rights reserved.


Masand V.H.,Vidya Bharati College | Mahajan D.T.,Vidya Bharati College | Alafeefy A.M.,P.A. College | Bukhari S.N.A.,National University of Malaysia | And 2 more authors.
European Journal of Pharmaceutical Sciences | Year: 2015

Multiple separate quantitative structure-activity relationships (QSARs) models were built for the antiproliferative activity of substituted Phenyl 4-(2-Oxoimidazolidin-1-yl)-benzenesulfonates (PIB-SOs). A variety of descriptors were considered for PIB-SOs through QSAR model building. Genetic algorithm (GA), available in QSARINS, was employed to select optimum number and set of descriptors to build the multi-linear regression equations for a dataset of PIB-SOs. The best three parametric models were subjected to thorough internal and external validation along with Y-randomization using QSARINS, according to the OECD principles for QSAR model validation. The models were found to be statistically robust with high external predictivity. The best three parametric model, based on steric, 3D- and finger print descriptors, was found to have R2 = 0.91, Rex2 = 0.89, and CCCex = 0.94. The CoMFA model, which is based on a combination of steric and electrostatic effects and graphically inferred using contour plots, gave F = 229.34, RCV2 = 0.71 and R2 = 0.94. Steric repulsion, frequency of occurrence of carbon and nitrogen at topological distance of seven, and internal electronic environment of the molecule were found to have correlation with the anti-tumor activity of PIB-SOs. © 2015 Elsevier B.V. All rights reserved.


Rastija V.,Josip Juraj Strossmayer University of Osijek | Nikolic S.,Ruder Boskovic Institute | Masand V.H.,Vidya Bharati College
Acta Chimica Slovenica | Year: 2013

The lipophilicity of polyphenols inherent in food, beverages, and medicinal plants was modelled by using 3D descriptors derived from optimized 3D molecular structures in combination with 2D descriptors. The training sets were generated by manual selection or by cluster formation, and statistically robust predictive models were obtained in both cases. The most relevant structural features for the lipophilicity of polyphenols are depicted by the statistically most significant variables: the number of donor atoms for the H bonds is unfavorable for lipophilicity, and the enhanced number of ring secondary C atom (sp3) also decreases lipophilicity, while the increased atomic polarizability implies higher lipophilicity of polyphenols. The study also revealed the importance of a three-dimensional distribution of atomic electronegativity for the lipophilicity of molecules.


PubMed | Sree Narayana College, CSIR - National Chemical Laboratory and Vidya Bharati College
Type: | Journal: Journal of biomolecular structure & dynamics | Year: 2016

In this work, an attempt was made to propose new leads based on the natural scaffold Thiaplakortone-A active against malaria. The 2D QSAR studies suggested that three descriptors correlate with the anti-malarial activity with an R

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