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In silico de novo Design of NNRTIs of HIV-1 : Functional Group Based Computational Molecular Modeling Approach
Urmila Raghuvanshi and Nitin S. Sapre
Indian Journal of Chemistry – 59A, 1484-1493, 2020
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2.
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De Novo Design of NNRTIs of HIV-1: A Molecular Docking and Virtual Screening Approach
Urmila Raghunvashi and Nitin Sapre
Research Journal of Chemistry and Environment, 24(5) 101-111, 2020
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3.
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In silico de novo design of novel NNRTIs: a bio-molecular modelling approach.
Nilanjana Jain (Pancholi), Swagata Gupta, Neelima Sapre, Nitin S. Sapre,
RSC Advances, 5, 14814-14827, 2015 (No. of Citations: 11)
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4.
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Design of Novel Leads: Ligand based Computational Modeling Studies on Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) of HIV-1
Nilanjana Jain(Pancholi), Swagata A Gupta, Neelima Sapre, Nitin S. Sapre,
Molecular Biosystems (RSC), 315-325, 10, 2014 (No. of Citations: 07)
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5.
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Hybrid QSAR Studies on Dihydro-alkoxy-benzyl-oxopyrimidines (DABO) derivatives: A LigandBased Drug Design (LBDD) Approach
Nitin S. Sapre, Nilanjana Jain(Pancholi), Swagata A Gupta, Neelima Sapre, Vandana Rajopadhyay, Urmila Raghuvanshi, Divys Dubey and Tarang Bhati,
International Journal of Chemistry 55-76, 2(1), 2013
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6.
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Ligand based 3D-QSAR modelling studies on 2-Amino-6-aryl sulfonylbenzonitriles (AASBN) as Non-nucleoside Reverse Transcriptase Inhibitors of HIV-1
Nitin S. Sapre, Nilanjana Jain(Pancholi), Swagata A Gupta, Neelima Sapre,
RSC Advances, 10442-10451, 2013(No. of Citations: 08)
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7.
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Computational modeling studies on anti-HIV-1 non-nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues: an electrotopological atomistic approach
Nitin S. Sapre, Tarang Bhati, Swagata Gupta, Nilanjana Pancholi, Urmila Raghuvanshi, Divya Dubey, Vandana Rajopadhyay, Neelima Sapre,
Journal of Biophysical Chemistry, 361-372, 2011 (No. of Citations: 05)
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8.
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A Group Center Overlap based Approach for '3D QSAR' studies on TIBO Derivatives.
Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi and Neelima Sapre,
Journal of Computational Chemistry 30(6) 922-933, 2009 (No. of Citations: 13)
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9.
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Computational Modeling of Substitution Effect on anti HIV-1 NNRTIs: Applicability of Kier Hall Electrotopological State (E-State) Index
Nilanjana Pancholi, Swagata Gupta, Nitin S. Sapre,
Internet Electronic Journal of Molecular Design 7, 55-67, 2008. ISSN 1538-6414 (No. of Citations: 04)
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10.
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Molecular docking studies on Tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) Derivatives as HIV-1NNRT inhibitors
Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi and Neelima Sapre,
Journal of Computer Aided Molecular Design, 22, 69-80, 2008 (No. of Citations: 17)
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11.
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Computational Modeling of Tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives: An Atomistic Drug Design Approach using Kier–Hall Electrotopological State (E–state) Indices.
Nitin S. Sapre, Nilanjana Pancholi, Swagata Gupta and Neelima Sapre,
Journal of Computational Chemistry 29(11), 1699-1706, 2008 (No. of Citations: 17)
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12.
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Data Mining using Template-based Molecular Docking on Tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) Derivatives as HIV-1RT inhibitors,
Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi and Neelima Sapre,
Journal of Molecular Modeling 14(11) 1009-1021,2008 (No. of Citations: 03)
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13.
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Assessing Ligand Efficiencies using Template-based Molecular docking and Tabu-clustering on Tetrahydroimidazo-[4,5,1-jk][1,4]-Benzodiazepinone (TIBO) Derivatives as HIV-1RT inhibitors
Nitin S. Sapre, Swagata Gupta and Neelima Sapre,
Journal of Chemical Sciences 120(4)2008 (No. of Citations: 13)
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14.
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2-Dimensional Quantitative Structure-Activity Relationship Modeling Study of Glycine/ N-methyl-D-aspartate Antagonist Inhibition: Genetic Function Approximation vis-à-vis Multiple Linear Regression Methods.
Nitin S. Sapre, Nilanjana Pancholi, Swagata Guptaand Arun Sikarwar,
Acta Chemica Slovanica, 54, 797-804, 2007 (No. of Citations: 10)
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15.
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Molecular Modeling studies on 2-Amino-6-arylsulfonylbenzonitrile Analogues (AASBN) as Non-nucleoside Reverse Transcriptase Inhibitors (NNRTIs) of HIV-1: A QSPR Approach
Nitin S. Sapre, Nilanjana Pancholi, Swagata Gupta, Arun Sikarwar and Neelima Sapre,
Journal of Chemical Sciences, (formerly Proceeding of Indian Academy of Sciences, Bangalore)Vol. 119(6), 625–630, 2007. (No. of Citations: 07)
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16.
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QSAR and QSPR studies with principle eigen value of distance matrix
Arun Sikarwar, Nitesh Gupta, Nilanjana Pancholi, Swagata Gupta and Nitin S. Sapre,
Material Science Research Journal, 1(4) 153-156, 2007.
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17.
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A Comparative QSAR Study on 2-Amino-6-arylsulfonylbenzonitrile Analogues (AASBN) as Non-nucleoside Reverse Transcriptase Inhibitors (NNRTIs) of HIV-1
Nilanjana Pancholi, Nitin S. Sapre
Asian Journal of Chemistry 19, 1251-1261, 2007
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18.
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A QSPR study on salicylhydroxamic acids using Szeged index (Sz).
NS Sapre, Arun Sikarwar, Padmakar V Khadikar,
Oxidation Communications 24(1), 38-47, 2001. (No. of Citations: 01)
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19.
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QSAR modeling of salicylhydroxamic acid derivatives using Balaban index (J).
NS Sapre, Arun Sikarwar, Padmakar V Khadikar,
Oxidation Communications 24(1), 28-37, 2001. (No. of Citations: 05)
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20.
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A Comparative QSAR Study Using Wiener, Szeged and Molecular Connectivity Indices
M Mandloi, A Sikarwar, Nitin Sapre, Sneha Karmarkar and PV Khadikar,
Journal of Chemical Information and Computer Science, 40(1), 57-62, 2000. (No. of Citations: 38)
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21.
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Estimation of g-tensor of metal chelates using Wiener index.
PV Khadikar, NS Sapre, V. Agrawal and S. Kumar,
Indian Journal Of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, 39(N4), 386-388, 2000. (No. of Citations: 05)
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22.
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The Study of Inhibition of DNA Synthesis by hydroxyuerea(s)
VK Agrawal, S. Bano, KC Mathur, PV Khadikar, S. Karmarkar, M. Mandloi and NS Sapre
Proceeding of Indian Academy of Sciences (Bangalore) 111(6), 697-708, 1999.
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23.
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A Comparative Study of the Wiener, Schultz and Szeged indices of cycloalkanes.
PV Khadikar, I Gutman, NS Sapre and others,
J. Serb. Chem. Soc., 62, 235-239, 1997. (No. of Citations: 25)
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24.
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Vibrational spectra, Thermodynamic functions and Mean Amplitude of Vibration for 3-nitrosalicylhydroxamic acid.
PV Khadikar, T Ghadirian, S Joshi, NS Sapre, S Karmarkar, S Karmarkar and B Pol,
Chemica Acta Turcica, 22, 189-208, 1994.
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25.
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Thermal behaviour of salicylhydroxamic acids. Kinetic of Debrominations and decomposition of bromosalicylhydroxamate.
PV Khadikar, T Ghadirian and NS Sapre,
Revue Roumaine Dechemie 38, 1339-1350, 1993. (No. of Citations: 02)
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26.
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Dehydration kinetics of Copper(II)-chelates of Salicylhydrazide: A Thermogravimetric study.
PV Khadikar, T Ghadirian, P Suri and NS Sapre ,
Thermochimica Acta, 157, 203-213 1990. (No. of Citations: 01)
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27.
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Electron Spin Resonance studies on some Metal Salicylhydroxamates.
PV Khadikar, SM Ali, NS Sapre and B Pol,
Acta Chimica Hungarica, 125(5), 757-762, 1988. (No. of Citations: 02)
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28.
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Thermal decomposition of malato-aquo complex of Thallium(III). The mechanism of Thermal decomposition of Thallium(III)-malate trihydrate.
PV Khadikar and NS Sapre ,
Thermochimica Acta, 128, 55-68, 1988.
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