Prasad V Bharatam

Prasad V Bharatam

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Prasad V Bharatam

Prasad V Bharatam

Publications by authors named "Prasad V Bharatam"

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Characterization of Photodegradation Products of Bepotastine Besilate and In Silico Evaluation of Their Physicochemical, Absorption, Distribution, Metabolism, Excretion and Toxicity Properties.

J Pharm Sci 2020 Jun 12;109(6):1883-1895. Epub 2020 Mar 12.

Department of Pharmaceutical Analysis, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, 160 062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.xphs.2020.03.004DOI Listing
June 2020

Synthesis of N-substituted indole derivatives as potential antimicrobial and antileishmanial agents.

Bioorg Chem 2020 Jun 30;99:103787. Epub 2020 Mar 30.

Department of Natural Products, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab 160062, India. Electronic address:

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http://dx.doi.org/10.1016/j.bioorg.2020.103787DOI Listing
June 2020

Oxone-DMSO Triggered Methylene Insertion and C(sp)-C(sp)-H-C(sp) Bond Formation to Access Functional Bis-Heterocycles.

J Org Chem 2020 Apr 12;85(7):4951-4962. Epub 2020 Mar 12.

Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India.

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http://dx.doi.org/10.1021/acs.joc.9b03477DOI Listing
April 2020

Structural exploration of glutamine synthetase from Leishmania donovani: Insights from in silico and in vitro analysis.

Int J Biol Macromol 2020 Mar 11;146:860-874. Epub 2019 Nov 11.

Department of Biotechnology, National Institute of Pharmaceutical Education and Research, SAS Nagar, Mohali 160062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.ijbiomac.2019.09.209DOI Listing
March 2020

Identification of Selective Inhibitors of DHFR Enzyme Using Pharmacoinformatic Methods.

J Comput Biol 2020 Mar 24. Epub 2020 Mar 24.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, India.

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http://dx.doi.org/10.1089/cmb.2019.0332DOI Listing
March 2020

Quinacrine and curcumin synergistically increased the breast cancer stem cells death by inhibiting ABCG2 and modulating DNA damage repair pathway.

Int J Biochem Cell Biol 2020 02 23;119:105682. Epub 2019 Dec 23.

Cancer Biology Division, School of Biotechnology, KIIT deemed to be University, Campus-11, Patia, Bhubaneswar, Odisha, 751024, India. Electronic address:

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http://dx.doi.org/10.1016/j.biocel.2019.105682DOI Listing
February 2020

Formation of a Toxic Quinoneimine Metabolite from Diclofenac: A Quantum Chemical Study.

Drug Metab Lett 2019 ;13(1):64-76

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar (Mohali)-160 062, India.

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http://dx.doi.org/10.2174/1872312812666180913120736DOI Listing
January 2020

LC-ESI-QTOF-MS analysis utilizing gas-phase fragmentation reactions subjected to ESI-IS-CID and ESI-CID-MS/MS conditions to study the degradation behaviour of sorafenib tosylate: NMR and in vitro cytotoxicity and apoptosis detection studies of hydrolytic degradation products.

J Pharm Biomed Anal 2020 Jan 10;177:112881. Epub 2019 Sep 10.

Drug Metabolism and Interactions Research Lab, Department of Pharmaceutical Analysis, National Institute of Pharmaceutical Education and Research, Hyderabad (NIPER-H), Balanagar, Hyderabad, 500037, Telangana, India. Electronic address:

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http://dx.doi.org/10.1016/j.jpba.2019.112881
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https://www.researchgate.net/publication/335731961_LC-ESI-QT
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http://dx.doi.org/10.1016/j.jpba.2019.112881DOI Listing
January 2020

An unprecedented N- to C-sulfonyl migration in the reaction of azomethine amine and allenoates: access to arylsulfonylmethyl substituted pyrazolo[1,5-c]quinazoline and mechanistic studies.

Chem Commun (Camb) 2019 Dec;55(98):14825-14828

School of Chemical Sciences and Pharmacy, Central University of Rajasthan, NH-8, Bandarsindri, Ajmer-305817 (Raj), India.

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http://dx.doi.org/10.1039/c9cc06751eDOI Listing
December 2019

Fabrication of a Hydrazone-Based Al(III)-Selective "Turn-On" Fluorescent Chemosensor and Ensuing Potential Recognition of Picric Acid.

ACS Omega 2019 Nov 29;4(20):18520-18529. Epub 2019 Oct 29.

Department of Chemistry, UGC Center for Advance Studies, Guru Nanak Dev University, Amritsar 143005, Punjab, India.

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http://dx.doi.org/10.1021/acsomega.9b02132DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6854579PMC
November 2019

Design, synthesis and biological evaluation of 4-aminoquinoline-guanylthiourea derivatives as antimalarial agents.

Bioorg Chem 2019 10 2;91:103094. Epub 2019 Jul 2.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector-67, S.A.S. Nagar 160062, Punjab, India. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S00452068193015
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http://dx.doi.org/10.1016/j.bioorg.2019.103094DOI Listing
October 2019

Donor→acceptor coordination interactions in 1,3-bis(NHC)triazenyl Cations: An electronic structure analysis.

J Comput Chem 2019 Sep 29;40(25):2207-2215. Epub 2019 May 29.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab, 160 062, India.

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http://dx.doi.org/10.1002/jcc.25872DOI Listing
September 2019

Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MS, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties.

Eur J Pharm Biopharm 2019 Sep 19;142:165-178. Epub 2019 Jun 19.

Department of Pharmaceutical Analysis, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar 160 062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.ejpb.2019.06.018DOI Listing
September 2019

Azines: synthesis, structure, electronic structure and their applications.

Org Biomol Chem 2019 09;17(37):8486-8521

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, Punjab - 160 062, India.

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http://dx.doi.org/10.1039/c9ob01272aDOI Listing
September 2019

Molecular Basis of Water Sorption Behavior of Rivaroxaban-Malonic Acid Cocrystal.

Mol Pharm 2019 07 19;16(7):2980-2991. Epub 2019 Jun 19.

Department of Pharmaceutics , National Institute of Pharmaceutical Education and Research (NIPER) , S.A.S. Nagar , 160 062 Punjab , India.

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http://dx.doi.org/10.1021/acs.molpharmaceut.9b00227DOI Listing
July 2019

Xanthine oxidase inhibitors from an endophytic fungus Lasiodiplodia pseudotheobromae.

Bioorg Chem 2019 06 10;87:851-856. Epub 2018 Dec 10.

Department of Natural Products, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S. A. S. Nagar 160 062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.bioorg.2018.12.008DOI Listing
June 2019

An unprecedented intramolecular to intermolecular mechanistic switch in 1,1-diaminoazines leading to differential product formation during the I-induced tandem oxidative transformation.

Org Biomol Chem 2019 04;17(16):4129-4138

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar - 160 062, Punjab, India.

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http://dx.doi.org/10.1039/c9ob00610aDOI Listing
April 2019

Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis.

J Mol Graph Model 2019 03 26;87:76-88. Epub 2018 Nov 26.

Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab, 160 062, India; Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab, 160 062, India. Electronic address:

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http://dx.doi.org/10.1016/j.jmgm.2018.11.007DOI Listing
March 2019

HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction.

Mol Inform 2019 01 14;38(1-2):e1800046. Epub 2018 Sep 14.

Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, Punjab, 160062, India.

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http://dx.doi.org/10.1002/minf.201800046DOI Listing
January 2019

Pharmacoinformatics analysis of merbarone binding site in human topoisomerase IIα.

J Mol Graph Model 2019 01 27;86:1-18. Epub 2018 Sep 27.

Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, Punjab, 160062, India; Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, Punjab, 160062, India. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S10933263183009
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http://dx.doi.org/10.1016/j.jmgm.2018.09.013DOI Listing
January 2019

Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation.

J Comput Chem 2018 Dec 14. Epub 2018 Dec 14.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, Mohali, Punjab, 160062, India.

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https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25756
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http://dx.doi.org/10.1002/jcc.25756DOI Listing
December 2018

Sulfoximine-Assisted One-Pot Unsymmetrical Multiple Annulation of Arenes: A Combined Experimental and Computational Study.

J Org Chem 2018 Sep 17;83(17):9667-9681. Epub 2018 Aug 17.

School of Chemistry , University of Hyderabad , Hyderabad 500046 , India.

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http://dx.doi.org/10.1021/acs.joc.8b01077DOI Listing
September 2018

NL Systems as New-Generation Phase-Transfer Catalysts.

Chem Rev 2018 09 16;118(18):8770-8785. Epub 2018 Aug 16.

Department of Medicinal Chemistry , National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, Sahibzada Ajit Singh Nagar 160 062 , Punjab , India.

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http://pubs.acs.org/doi/10.1021/acs.chemrev.8b00169
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http://dx.doi.org/10.1021/acs.chemrev.8b00169DOI Listing
September 2018

Does N-terminal huntingtin function as a 'holdase' for inhibiting cellular protein aggregation?

FEBS J 2018 05 8;285(10):1791-1811. Epub 2018 May 8.

Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Punjab, India.

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http://dx.doi.org/10.1111/febs.14457DOI Listing
May 2018

Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure, and Quantum Chemical Analysis of N -Centered Complexes.

Chemistry 2018 Apr 14;24(24):6418-6425. Epub 2018 Apr 14.

National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S., Nagar, 160 062, Punjab, India.

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http://doi.wiley.com/10.1002/chem.201705999
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http://dx.doi.org/10.1002/chem.201705999DOI Listing
April 2018

Biotransformation of Isoniazid by Cytochromes P450: Analyzing the Molecular Mechanism using Density Functional Theory.

Chem Res Toxicol 2017 11 16;30(11):2060-2073. Epub 2017 Oct 16.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector -67, S. A. S. Nagar, Mohali, 160 062 Punjab, India.

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http://dx.doi.org/10.1021/acs.chemrestox.7b00129DOI Listing
November 2017

Characterization of forced degradation products of torasemide through MS tools and explanation of unusual losses observed during mass fragmentation of drug and degradation products through density functional theory.

J Pharm Biomed Anal 2017 Oct 21;145:209-218. Epub 2017 Jun 21.

Department of Pharmaceutical Analysis, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160 062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.jpba.2017.06.015DOI Listing
October 2017

Etoposide and doxorubicin enhance the sensitivity of triple negative breast cancers through modulation of TRAIL-DR5 axis.

Apoptosis 2017 10;22(10):1205-1224

Cancer Biology Division, KIIT School of Biotechnology, KIIT University, Campus-11, Patia, Bhubaneswar, Odisha, 751024, India.

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http://dx.doi.org/10.1007/s10495-017-1400-4DOI Listing
October 2017

Rationalization of Benzazole-2-carboxylate versus Benzazine-3-one/Benzazine-2,3-dione Selectivity Switch during Cyclocondensation of 2-Aminothiophenols/Phenols/Anilines with 1,2-Biselectrophiles in Aqueous Medium.

J Org Chem 2017 10 15;82(19):10077-10091. Epub 2017 Sep 15.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, S.A.S. Nagar, Punjab 160 062, India.

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http://pubs.acs.org/doi/10.1021/acs.joc.7b01548
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http://dx.doi.org/10.1021/acs.joc.7b01548DOI Listing
October 2017

Towards Understanding the Catalytic Mechanism of Human Paraoxonase 1: Experimental and In Silico Mutagenesis Studies.

Appl Biochem Biotechnol 2017 Aug 4;182(4):1642-1662. Epub 2017 Feb 4.

Department of Biotechnology, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, Punjab, 160062, India.

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http://dx.doi.org/10.1007/s12010-017-2424-5DOI Listing
August 2017

Guanylthiourea derivatives as potential antimalarial agents: Synthesis, in vivo and molecular modelling studies.

Eur J Med Chem 2017 Jul 21;135:339-348. Epub 2017 Apr 21.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, Mohali, Punjab 160062, India. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2017.04.022DOI Listing
July 2017

Cobalt-Catalyzed Regioselective Ortho C(sp)-H Bond Nitration of Aromatics through Proton-Coupled Electron Transfer Assistance.

J Org Chem 2017 07 11;82(14):7234-7244. Epub 2017 Jul 11.

Medicinal Chemistry Division, Indian Institute of Integrative Medicine (CSIR) , Jammu 180001, India.

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http://dx.doi.org/10.1021/acs.joc.7b00808DOI Listing
July 2017

Geometry Driven Intramolecular Oxidative Cyclization of Enamides: An Umpolung Annulation of Primary Benzamides with Acrylates for the Synthesis of 3-Methyleneisoindolin-1-ones.

J Org Chem 2017 07 10;82(14):7346-7352. Epub 2017 Jul 10.

Department of Pharmaceutical Technology (Process Chemistry), ‡Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research , S. A. S. Nagar, Punjab 160062, India.

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http://dx.doi.org/10.1021/acs.joc.7b00966DOI Listing
July 2017

Copper(ii)-catalyzed Chan-Lam cross-coupling: chemoselective N-arylation of aminophenols.

Org Biomol Chem 2017 Jan;15(4):801-806

Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Jammu 180001, India. and Academy of Scientific and Innovative Research (AcSIR), New Delhi-110025, India.

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http://xlink.rsc.org/?DOI=C6OB02444K
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http://dx.doi.org/10.1039/c6ob02444kDOI Listing
January 2017

Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: understanding the factors contributing to selectivity.

J Biomol Struct Dyn 2015 27;33(12):2578-93. Epub 2015 Nov 27.

a Department of Medicinal Chemistry , National Institute of Pharmaceutical Education and Research , Sector-67, S.A.S. Nagar, Punjab 160062 , India.

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http://www.tandfonline.com/doi/full/10.1080/07391102.2015.10
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http://dx.doi.org/10.1080/07391102.2015.1063457DOI Listing
October 2016

Design, synthesis and biological evaluation of 5-benzylidene-2-iminothiazolidin-4-ones as selective GSK-3β inhibitors.

Eur J Med Chem 2016 Oct 7;121:727-736. Epub 2016 May 7.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, 160062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2016.04.075DOI Listing
October 2016

Azine-Hydrazone Tautomerism of Guanylhydrazones: Evidence for the Preference Toward the Azine Tautomer.

J Org Chem 2016 Sep 24;81(17):7574-7583. Epub 2016 Aug 24.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, S.A.S. Nagar 160 062, Punjab, India.

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http://pubs.acs.org/doi/10.1021/acs.joc.6b01258
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http://dx.doi.org/10.1021/acs.joc.6b01258DOI Listing
September 2016

Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations.

J Chem Phys 2016 Sep;145(12):124902

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Mohali, Punjab 160 062, India.

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http://dx.doi.org/10.1063/1.4962582DOI Listing
September 2016

A Metal and Base-Free Chemoselective Primary Amination of Boronic Acids Using Cyanamidyl/Arylcyanamidyl Radical as Aminating Species: Synthesis and Mechanistic Studies by Density Functional Theory.

J Org Chem 2016 06 27;81(12):5120-7. Epub 2016 May 27.

Department of Chemistry, Indian Institute of Technology Ropar , Nangal Road, Rupnagar 140001, Punjab, India.

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http://dx.doi.org/10.1021/acs.joc.6b00671DOI Listing
June 2016

Nanoquinacrine induced apoptosis in cervical cancer stem cells through the inhibition of hedgehog-GLI1 cascade: Role of GLI-1.

Sci Rep 2016 Feb 5;6:20600. Epub 2016 Feb 5.

Cancer Biology Division, KIIT School of Biotechnology, KIIT University, Campus-11, Patia, Bhubaneswar, Orissa, 751024, India.

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http://dx.doi.org/10.1038/srep20600DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4742869PMC
February 2016

Metal-free oxidative cyclization of acetophenones with diamines: a facile access to phenylpyridines.

Chem Commun (Camb) 2016 Jan;52(5):1009-12

Medicinal Chemistry Division, CSIR - Indian Institute of Integrative Medicine, Canal Road, Jammu-180001, India. and Academy of Scientific & Innovative Research (AcSIR), CSIR - Indian Institute of Integrative Medicine, Canal Road, Jammu-180001, India.

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http://dx.doi.org/10.1039/c5cc08498aDOI Listing
January 2016

Design, Synthesis, and Structural Analysis of Divalent N(I) Compounds and Identification of a New Electron-Donating Ligand.

Chemistry 2016 Jan 30;22(3):1088-96. Epub 2015 Nov 30.

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Mohali, Sector 81, S.A.S. Nagar -, 140 308, Punjab, India.

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http://dx.doi.org/10.1002/chem.201503618DOI Listing
January 2016

Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.

Eur J Med Chem 2016 Jan 23;108:423-435. Epub 2015 Nov 23.

National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar, 160062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2015.11.030DOI Listing
January 2016

Toxicity Originating from Thiophene Containing Drugs: Exploring the Mechanism using Quantum Chemical Methods.

Chem Res Toxicol 2015 Dec 10;28(12):2364-76. Epub 2015 Dec 10.

Department of Medicinal Chemistry and ‡Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER) , Sector-67, S. A. S. Nagar (Mohali), 160 062 Punjab, India.

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http://dx.doi.org/10.1021/acs.chemrestox.5b00364DOI Listing
December 2015

Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis.

J Biomol Struct Dyn 2015 Sep 17;33(9):1913-28. Epub 2014 Nov 17.

a Department of Pharmacoinformatics , National Institute of Pharmaceutical Education and Research , Sector 67, S.A.S. Nagar, Punjab 160 062 , India.

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http://www.tandfonline.com/doi/full/10.1080/07391102.2014.97
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http://dx.doi.org/10.1080/07391102.2014.979231DOI Listing
September 2015

TEMPO-Promoted Domino Heck-Suzuki Arylation: Diastereoselective Cis-Diarylation of Glycals and Pseudoglycals.

Org Lett 2015 Aug 23;17(15):3742-5. Epub 2015 Jul 23.

†Academy of Scientific and Innovative Research, Indian Institute of Integrative Medicine (CSIR), Jammu 180001, India.

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http://dx.doi.org/10.1021/acs.orglett.5b01722DOI Listing
August 2015

CuBr catalyzed aerobic oxidative coupling of 2-aminopyridines with cinnamaldehydes: direct access to 3-formyl-2-phenyl-imidazo[1,2-a]pyridines.

Org Biomol Chem 2015 Jul 23;13(28):7790-4. Epub 2015 Jun 23.

Medicinal Chemistry Division, CSIR - Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India.

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http://dx.doi.org/10.1039/c5ob00776cDOI Listing
July 2015

Cobalt(II) catalyzed C(sp)-H bond functionalization of alkynes with phenyl hydrazines: facile access to diaryl 1,2-diketones.

Org Biomol Chem 2015 May;13(18):5235-42

Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu-180001, India.

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http://dx.doi.org/10.1039/c5ob00419eDOI Listing
May 2015

Mechanochemical click reaction as a tool for making carbohydrate-based triazole-linked self-assembling materials (CTSAMs).

Carbohydr Res 2015 Apr 10;407:137-47. Epub 2015 Feb 10.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.carres.2015.01.022DOI Listing
April 2015

Cu-catalyzed arylation of the amino group in the indazole ring: regioselective synthesis of pyrazolo-carbazoles.

Org Biomol Chem 2015 Feb;13(5):1481-91

Academy of Scientific and Innovative Research(AcSIR), New Delhi, India.

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http://dx.doi.org/10.1039/c4ob02044hDOI Listing
February 2015

Investigation of anion-π interactions involving thiophene walls incorporated calix[4]pyrroles.

J Org Chem 2015 Feb 23;80(3):1746-53. Epub 2015 Jan 23.

National Centre for Mass Spectrometry, ‡Centre for Nuclear Magnetic Resonance and Structural Chemistry, ∥Organic Chemistry Division II (C P C Division), and ⊥Academy of Scientific and Innovative Research, CSIR-Indian Institute of Chemical Technology , Hyderabad 500 007, India.

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http://dx.doi.org/10.1021/jo502673cDOI Listing
February 2015

DFT study on the oxygen transfer mechanism in nitroethenediamine based H2-receptor antagonists using the bis-dithiolene complex as the model catalyst for N-oxide reductase enzyme.

J Inorg Biochem 2015 01 28;142:84-91. Epub 2014 Sep 28.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S. A. S., Nagar 160 062, Punjab, India. Electronic address:

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http://dx.doi.org/10.1016/j.jinorgbio.2014.09.011DOI Listing
January 2015

Synthesis of 2-phenylnaphthalenes from styryl-2-methoxybenzenes.

Chem Commun (Camb) 2014 Oct;50(81):12076-9

Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu-180001, India.

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http://dx.doi.org/10.1039/c4cc05151cDOI Listing
October 2014

Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil.

J Comput Chem 2014 Oct 5;35(28):2047-55. Epub 2014 Sep 5.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar (Mohali), 160 062, Punjab, India.

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http://dx.doi.org/10.1002/jcc.23719DOI Listing
October 2014

Self-association behavior of a novel nonproteinogenic β-strand-mimic in an organic solvent.

J Phys Chem B 2014 Aug 24;118(31):9199-208. Epub 2014 Jul 24.

CSIR-Institute of Microbial Technology , Sector 39-A, Chandigarh-160 036, India.

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http://dx.doi.org/10.1021/jp5042074DOI Listing
August 2014

Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy.

Anticancer Drugs 2014 Jul;25(6):704-16

aDepartment of Biology, Georgia State University, Atlanta, Georgia, USA bDepartment of Pharmaceutics, Chandigarh College of Pharmacy cDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Mohali, Punjab dDr. B.R Ambedkar Center for Biomedical Research, University of Delhi, Delhi, India.

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July 2014

Possibility of the existence of donor-acceptor interactions in bis(azole)amines: an electronic structure analysis.

J Org Chem 2014 Jun 21;79(11):4852-62. Epub 2014 May 21.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, S. A. S. Nagar, Punjab 160 062, India.

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June 2014

In(III) triflate-mediated solvent-free synthesis and activation of thioglycosides by ball milling and structural analysis of long chain alkyl thioglycosides by TEM and quantum chemical methods.

J Org Chem 2014 Apr 8;79(8):3427-39. Epub 2014 Apr 8.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research , S.A.S. Nagar, Punjab 160062, India.

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April 2014

Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs.

Nanoscale 2014 Mar 20;6(5):2476-501. Epub 2014 Jan 20.

Department of Medicinal Chemistry, Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab 160 062, India.

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March 2014

Design of glycogen synthase kinase-3 inhibitors: an overview on recent advancements.

Curr Pharm Des 2013 ;19(26):4755-75

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector-67, S.A.S. Nagar-160062, Punjab, India.

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February 2014

Importance of hydrophobic parameters in identifying appropriate pose of CYP substrates in cytochromes.

Eur J Med Chem 2014 Jan 28;71:15-23. Epub 2013 Oct 28.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S. A. S. Nagar, Mohali, Punjab 160 062, India. Electronic address:

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January 2014

Design and synthesis of guanylthiourea derivatives as potential inhibitors of Plasmodium falciparum dihydrofolate reductase enzyme.

Bioorg Med Chem Lett 2014 Jan 8;24(2):613-7. Epub 2013 Dec 8.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, S.A.S. Nagar, Mohali 160062, Punjab, India. Electronic address:

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January 2014

On the stability of zwitterions of pyridine sulfonylureas: the effect of isosterism, acidity, and microsolvation.

J Phys Chem A 2014 Jan 24;118(1):187-96. Epub 2013 Dec 24.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector-67, S. A. S. Nagar - 160 062, Punjab, India.

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January 2014

Mechanism-based inactivation of cytochromes by furan epoxide: unraveling the molecular mechanism.

Inorg Chem 2013 Dec 15;52(23):13496-508. Epub 2013 Nov 15.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, S. A. S. Nagar (Mohali), 160 062 Punjab, India.

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December 2013

Formation/fate of reactive metabolites from general anesthetics and a comparison of toxic and non-toxic analogues: a DFT study.

Drug Metab Lett 2012 ;6(4):221-34

Department of Medicinal Chemistry, Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, (NIPER), Sector-67, S. A. S. Nagar - 160 062, Punjab, India.

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October 2013

Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine.

J Comput Chem 2013 Jul 22;34(18):1577-88. Epub 2013 Apr 22.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S. A. S. Nagar, Mohali, Punjab, 160 062, India.

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July 2013

Carbene generation by cytochromes and electronic structure of heme-iron-porphyrin-carbene complex: a quantum chemical study.

Inorg Chem 2013 May 5;52(9):5097-109. Epub 2013 Apr 5.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar (Mohali), 160 062 Punjab, India.

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May 2013

Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis.

J Mol Model 2013 Apr 17;19(4):1865-74. Epub 2013 Jan 17.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector-67, S A S, Nagar 160 062 Punjab, India.

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April 2013

Site-selective electrophilic cyclization and subsequent ring-opening: a synthetic route to pyrrolo[1,2-a]quinolines and indolizines.

J Org Chem 2012 Oct 17;77(19):8562-73. Epub 2012 Sep 17.

Synthetic Organic Chemistry Research Laboratory, Department of Chemistry, University of Delhi, Delhi, 110007, India.

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October 2012

Density functional study on the cytochrome-mediated S-oxidation: identification of crucial reactive intermediate on the metabolic path of thiazolidinediones.

J Phys Chem A 2012 Oct 15;116(42):10441-50. Epub 2012 Oct 15.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar (Mohali), 160 062 Punjab, India.

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October 2012

Dendrimer building toolkit: model building and characterization of various dendrimer architectures.

J Comput Chem 2012 Sep 14;33(25):1997-2011. Epub 2012 Jun 14.

Centre for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560 012, India.

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September 2012

Divalent N(I) character in 2-(thiazol-2-yl)guanidine: an electronic structure analysis.

J Phys Chem A 2012 Sep 4;116(36):9071-9. Epub 2012 Sep 4.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) , Sector 67, S. A. S. Nagar, Punjab 160062, India.

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September 2012

C-H bond functionalization under metalation-deprotonation process: regioselective direct arylation of 3-aminoimidazo[1,2-a]pyrazine.

J Org Chem 2012 Sep 7;77(18):8321-8. Epub 2012 Sep 7.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Mohali, 160062, Punjab, India.

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September 2012

Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate.

J Comput Chem 2012 Aug 21;33(21):1740-7. Epub 2012 May 21.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, S. A. S. Nagar, Mohali, Punjab, India.

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August 2012

2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure-activity relationship and mode of action studies.

Eur J Med Chem 2012 Jun 13;52:82-97. Epub 2012 Mar 13.

Organic Synthesis Laboratory, Department of Applied Chemical Sciences and Technology, Guru Nanak Dev University, Amritsar 143005, India.

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June 2012

3D-QSAR and molecular docking studies on 3-anilino-4-arylmaleimide derivatives as glycogen synthase kinase-3β inhibitors.

Chem Biol Drug Des 2012 Apr 30;79(4):560-71. Epub 2012 Jan 30.

Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Jamia Hamdard, Hamdard University, New Delhi 110062, India.

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April 2012

CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis.

J Mol Model 2012 Feb 12;18(2):709-20. Epub 2011 May 12.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S. A. S Nagar, Mohali 160 062, India.

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February 2012

Entrapment and kinetic resolution of stabilized axial and equatorial conformers of spiro-β-lactams.

J Org Chem 2011 Aug 29;76(15):5999-6006. Epub 2011 Jun 29.

Indian Institute of Integrative Medicine, Canal Road, Jammu, 180 001, J&K, India.

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August 2011

N-fused imidazoles as novel anticancer agents that inhibit catalytic activity of topoisomerase IIα and induce apoptosis in G1/S phase.

J Med Chem 2011 Jul 23;54(14):5013-30. Epub 2011 Jun 23.

National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, SAS Nagar (Mohali), Punjab-160062, India.

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July 2011

Divalent N(I) compounds with two lone pairs on nitrogen.

J Phys Chem A 2011 Jul 8;115(26):7645-55. Epub 2011 Jun 8.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar (Mohali), Punjab 160 062, India.

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July 2011

Toxic metabolite formation from Troglitazone (TGZ): new insights from a DFT study.

Chem Res Toxicol 2011 Jul 21;24(7):1113-22. Epub 2011 Jun 21.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S. A. S. Nagar, Punjab-160062, India.

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July 2011

Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme.

J Mol Model 2011 Apr 5;17(4):657-67. Epub 2010 Jun 5.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, SAS Nagar 160 062, Mohali, Punjab, India.

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April 2011

To bend or not to bend! The dilemma of allenes.

J Org Chem 2011 Apr 17;76(8):2558-67. Epub 2011 Mar 17.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar (Mohali), Punjab 160 062, India.

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April 2011

S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study.

J Phys Chem A 2011 Feb 7;115(5):891-8. Epub 2011 Jan 7.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar (Mohali), Punjab, India.

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February 2011

A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ.

Talanta 2010 Dec 15;83(2):644-50. Epub 2010 Oct 15.

Department of Chemistry, Guru Nanak Dev University, Amritsar, India.

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December 2010

Comparative 3D QSAR study on β(1)-, β(2)-, and β(3)-adrenoceptor agonists.

Med Chem Res 2010 Dec 31;19(9):1121-1140. Epub 2009 Oct 31.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, (NIPER), Sector 67, S. A. S. Nagar, Mohali, 160 062 India.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2988205PMC
December 2010

A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors.

J Enzyme Inhib Med Chem 2010 Oct;25(5):635-45

National Institute of Pharmacuetical Education and Research, S.A.S. Nagar, Mohali, India.

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October 2010

Conformational polymorphism in sulfonylurea drugs: electronic structure analysis.

J Phys Chem B 2010 Sep;114(35):11603-11

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S. A. S. Nagar 160 062, Punjab, India.

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September 2010

Chiral solvating agents for cyanohydrins and carboxylic acids.

J Org Chem 2010 Aug;75(16):5487-98

Department of Chemistry, Institute of Microbial Technology (Council of Scientific and Industrial Research), Sector 39, Chandigarh 160 036, India.

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August 2010

A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate.

Carbohydr Res 2010 Mar 14;345(5):559-64. Epub 2010 Jan 14.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Punjab, India.

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http://dx.doi.org/10.1016/j.carres.2009.12.012DOI Listing
March 2010

Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition.

Chem Biol Drug Des 2010 Jan 5;75(1):115-26. Epub 2009 Nov 5.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S Nagar-160 062, Punjab, India.

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January 2010