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Amrāvati, India

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.


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.


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.


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.


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.

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