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1

Discovery of Potential Integrin VLA-4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies

Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

Chemical Biology & Drug Design

Année:

2011

Langue:

english

Fichier:

PDF, 617 KB

english, 2011

2

Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein

Verhalen, Brandy, Dastvan, Reza, Thangapandian, Sundarapandian, Peskova, Yelena, Koteiche, Hanane A., Nakamoto, Robert K., Tajkhorshid, Emad, Mchaourab, Hassane S.

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 15.28 MB

english, 2017

3

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Shalini John, Yong Jung Kwon, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2010

4

Pharmacophore-based virtual screening and Bayesian model for the identification of potential human leukotriene A4 hydrolase inhibitors

Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2011

5

Potential virtual lead identification in the discovery of renin inhibitors: Application of ligand and structure-based pharmacophore modeling approaches

Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.79 MB

english, 2011

6

Pharmacophore based virtual screening, molecular docking studies to design potent heat shock protein 90 inhibitors

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Shalini John, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2011

7

Docking-enabled pharmacophore model for histone deacetylase 8 inhibitors and its application in anti-cancer drug discovery

Thangapandian Sundarapandian, John Shalini, Sakkiah Sugunadevi, Lee Keun Woo

Journal:

Journal of Molecular Graphics and Modelling

Année:

2010

Langue:

english

Fichier:

PDF, 964 KB

english, 2010

8

Binding conformation prediction between human acetylcholinesterase and cytochrome c using molecular modeling methods

Songmi Kim, Yuno Lee, Prettina Lazar, Minky Son, Ayoung Baek, Sundarapandian Thangapandian, Na Young Jeong, Young Hyun Yoo, Keun Woo Lee

Journal:

Journal of Molecular Graphics and Modelling

Année:

2011

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2011

9

Identification of critical chemical features for Aurora kinase-B inhibitors using Hip-Hop, virtual screening and molecular docking

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Shalini John, Keun Woo Lee

Journal:

Journal of Molecular Structure

Année:

2011

Langue:

english

Fichier:

PDF, 2.52 MB

english, 2011

10

Potent bace-1 inhibitor design using pharmacophore modeling,in silicoscreening and molecular docking studies

Shalini John, Sundarapandian Thangapandian, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

BMC Bioinformatics

Année:

2011

Langue:

english

Fichier:

PDF, 766 KB

english, 2011

11

Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

Shalini John, Sundarapandian Thangapandian, Mahreen Arooj, Jong Chan Hong, Kwang Dong Kim, Keun Woo Lee

Journal:

BMC Bioinformatics

Année:

2011

Langue:

english

Fichier:

PDF, 761 KB

english, 2011

12

Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study

Navaneethakrishnan Krishnamoorthy, Poornima Gajendrarao, Sundarapandian Thangapandian, Yuno Lee, Keun Woo Lee

Journal:

Journal of Molecular Modeling

Année:

2010

Langue:

english

Fichier:

PDF, 384 KB

english, 2010

13

Identification of potent virtual leads to design novel indoleamine 2,3-dioxygenase inhibitors: Pharmacophore modeling and molecular docking studies

Shalini John, Sundarapandian Thangapandian, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2010

14

Ligand and structure based pharmacophore modeling to facilitate novel histone deacetylase 8 inhibitor design

Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

European Journal of Medicinal Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.73 MB

english, 2010

15

Corrigendum to “Docking-enabled pharmacophore model for histone deacetylase 8 inhibitors and its application in anti-cancer drug discovery” [J. Mol. Graph Model. 29 (2010) 382–395]

Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee

Journal:

Journal of Molecular Graphics and Modelling

Année:

2011

Langue:

english

Fichier:

PDF, 53 KB

english, 2011

16

Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Keun Woo Lee

Journal:

Journal of Molecular Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2012

17

Construction and characterization of chimeric cellulases with enhanced catalytic activity towards insoluble cellulosic substrates

Amar A. Telke, Sunil S. Ghatge, Seo-Hee Kang, Sundarapandian Thangapandian, Keun-Woo Lee, Hyun-Dong Shin, Youngsoon Um, Seon-Won Kim

Journal:

Bioresource Technology

Année:

2012

Langue:

english

Fichier:

PDF, 568 KB

english, 2012

18

Ligand-Based Virtual Screening and Molecular Docking Studies to Identify the Critical Chemical Features of Potent Cathepsin D Inhibitors

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Keun Woo Lee

Journal:

Chemical Biology & Drug Design

Année:

2012

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2012

19

Molecular Docking and Dynamics Simulation, Receptor-based Hypothesis: Application to Identify Novel Sirtuin 2 Inhibitors

Sugunadevi Sakkiah, Sundarapandian Thangapandian, Chanin Park, Minky Son, Keun W. Lee

Journal:

Chemical Biology & Drug Design

Année:

2012

Langue:

english

Fichier:

PDF, 729 KB

english, 2012

20

Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies

John, Shalini, Thangapandian, Sundarapandian, Sakkiah, Sugunadevi, Lee, Keun Woo

Journal:

Journal of Enzyme Inhibition and Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2011

21

Potential Human Cholesterol Esterase Inhibitor Design: Benefits from the Molecular Dynamics Simulations and Pharmacophore Modeling Studies

John, Shalini, Thangapandian, Sundarapandian, Lee, Keun Woo

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2012

Langue:

english

Fichier:

PDF, 1.72 MB

english, 2012

22

Computational Studies of Novel Chymase Inhibitors Against Cardiovascular and Allergic Diseases: Mechanism and Inhibition

Arooj, Mahreen, Thangapandian, Sundarapandian, John, Shalini, Hwang, Swan, Park, Jong K., Lee, Keun W.

Journal:

Chemical Biology & Drug Design

Année:

2012

Langue:

english

Fichier:

PDF, 902 KB

english, 2012

23

Molecular Dynamics Simulation Study Explaining Inhibitor Selectivity in Different Class of Histone Deacetylases

Thangapandian, Sundarapandian, John, Shalini, Lee, Keun Woo

Journal:

Journal of Biomolecular Structure and Dynamics

Année:

2012

Langue:

english

Fichier:

PDF, 5.03 MB

english, 2012

24

Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-Inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase

Thangapandian, Sundarapandian, John, Shalini, Sakkiah, Sugunadevi, Lee, Keun Woo

Journal:

Journal of Chemical Information and Modeling

Année:

2011

Langue:

english

Fichier:

PDF, 4.59 MB

english, 2011

25

Development of predictive quantitative structure–activity relationship model and its application in the discovery of human leukotriene A4 hydrolase inhibitors

Thangapandian, Sundarapandian, John, Shalini, Son, Minky, Arulalapperumal, Venkatesh, Lee, Keun Woo

Journal:

Future Medicinal Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 2.68 MB

english, 2013

26

Multi-conformation dynamic pharmacophore modeling of the peroxisome proliferator-activated receptor γ for the discovery of novel agonists

Sohn, Young-sik, Park, Chanin, Lee, Yuno, Kim, Songmi, Thangapandian, Sundarapandian, Kim, Yongseong, Kim, Hyong-Ha, Suh, Jung-Keun, Lee, Keun Woo

Journal:

Journal of Molecular Graphics and Modelling

Année:

2013

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2013

27

New insights in the activation of human cholesterol esterase to design potent anti-cholesterol drugs

John, Shalini, Thangapandian, Sundarapandian, Lazar, Prettina, Son, Minky, Park, Chanin, Lee, Keun Woo

Journal:

Molecular Diversity

Année:

2014

Langue:

english

Fichier:

PDF, 1.55 MB

english, 2014

28

Probing Drug-Binding Pathways in P-Glycoprotein with Ensemble Docking

Thangapandian, Sundarapandian, Tajkhorshid, Emad

Journal:

Biophysical Journal

Année:

2014

Langue:

english

Fichier:

PDF, 38 KB

english, 2014

29

Classical and 3D QSAR studies on inverse agonists of human histamine H1 receptor

Thangapandian, Sundarapandian, John, Shalini, Lee, Keun Woo

Journal:

Molecular Simulation

Année:

2012

Langue:

english

Fichier:

PDF, 345 KB

english, 2012

30

DISCOVERY AND EVALUATION OF POTENTIAL SONIC HEDGEHOG SIGNALING PATHWAY INHIBITORS USING PHARMACOPHORE MODELING AND MOLECULAR DYNAMICS SIMULATIONS

HWANG, SWAN, THANGAPANDIAN, SUNDARAPANDIAN, LEE, YUNO, SAKKIAH, SUGUNADEVI, JOHN, SHALINI, LEE, KEUN WOO

Journal:

Journal of Bioinformatics and Computational Biology

Année:

2011

Langue:

english

Fichier:

PDF, 2.09 MB

english, 2011

31

Molecular modelling study on human histamine H1 receptor and its applications in virtual lead identification for designing novel inverse agonists

Thangapandian, Sundarapandian, John, Shalini, Sakkiah, Sugunadevi, Lee, Keun Woo

Journal:

Molecular Simulation

Année:

2011

Langue:

english

Fichier:

PDF, 686 KB

english, 2011

32

3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

Arooj, Mahreen, Thangapandian, Sundarapandian, John, Shalini, Hwang, Swan, Park, Jong Keun, Lee, Keun Woo

Journal:

International Journal of Molecular Sciences

Année:

2011

Langue:

english

Fichier:

PDF, 985 KB

english, 2011

33

Classification of HDAC8 Inhibitors and Non-Inhibitors Using Support Vector Machines

Cao, Guang Ping, Thangapandian, Sundarapandian, John, Shalini, Lee, Keun-Woo

Journal:

Interdisciplinary Bio Central

Année:

2012

Langue:

english

Fichier:

PDF, 692 KB

english, 2012

34

Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone Deacetylase 8 (HDAC8) Inhibitor Discovery

Thangapandian, Sundarapandian, John, Shalini, Lee, Yuno, Kim, Songmi, Lee, Keun Woo

Journal:

International Journal of Molecular Sciences

Année:

2011

Langue:

english

Fichier:

PDF, 1.50 MB

english, 2011

35

The Cellular Membrane as a Mediator for Small Molecule Interaction with Membrane Proteins

Mayne, Christopher G., Arcario, Mark J., Mahinthichaichan, Paween, Baylon, Javier L., Vermaas, Josh V., Navidpour, Latifeh, Wen, Po-Chao, Thangapandian, Sundarapandian, Tajkhorshid, Emad

Journal:

Biochimica et Biophysica Acta (BBA) - Biomembranes

Année:

2016

Langue:

english

Fichier:

PDF, 9.24 MB

english, 2016

36

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c 2

Singharoy, Abhishek, Barragan, Angela M., Thangapandian, Sundarapandian, Tajkhorshid, Emad, Schulten, Klaus

Journal:

Journal of the American Chemical Society

Année:

2016

Langue:

english

Fichier:

PDF, 2.68 MB

english, 2016

37

QSAR modeling to design selective histone deacetylase 8 (HDAC8) inhibitors

Cao, Guang Ping, Thangapandian, Sundarapandian, Son, Minky, Kumar, Raj, Choi, Yeung-Joon, Kim, Yongseong, Kwon, Yong Jung, Kim, Hyong-Ha, Suh, Jung-Keun, Lee, Keun Woo

Journal:

Archives of Pharmacal Research

Année:

2016

Langue:

english

Fichier:

PDF, 969 KB

english, 2016

38

Mass spectrometry-based cross-linking study shows that the Psb28 protein binds to cytochrome b 559 in Photosystem II

Weisz, Daniel A., Liu, Haijun, Zhang, Hao, Thangapandian, Sundarapandian, Tajkhorshid, Emad, Gross, Michael L., Pakrasi, Himadri B.

Journal:

Proceedings of the National Academy of Sciences

Année:

2017

Langue:

english

Fichier:

PDF, 1.26 MB

english, 2017

39

Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design

Thangapandian, Sundarapandian, John, Shalini, Arooj, Mahreen, Lee, Keun Woo, Zheng, Jie

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2012

40

Structural Origins for the Loss of Catalytic Activities of Bifunctional Human LTA4H Revealed through Molecular Dynamics Simulations

Thangapandian, Sundarapandian, John, Shalini, Lazar, Prettina, Choi, Sun, Lee, Keun Woo, Zheng, Jie

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2012

41

Molecular Modeling Study on Tunnel Behavior in Different Histone Deacetylase Isoforms

Thangapandian, Sundarapandian, John, Shalini, Lee, Yuno, Arulalapperumal, Venkatesh, Lee, Keun Woo, Gaetano, Carlo

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1017 KB

english, 2012

42

Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity

Lee, Joo-Youn, Cho, Hyunkyung, Thangapandian, Sundarapandian, Lim, Chaemin, Chun, Young-Jin, Lee, Yoonji, Choi, Sun, Kim, Sanghee

Journal:

ACS Medicinal Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 535 KB

english, 2018

43

Characterizing Evolution of Binding Sites in P-Glycoprotein through Extended-Ensemble Docking

Kapoor, Karan, Thangapandian, Sundarapandian, Tajkhorshid, Emad

Journal:

Biophysical Journal

Année:

2020

Fichier:

PDF, 40 KB

2020