Computational Modeling of Drugs Against Alzheimer's Disease

ISBN-13: 9781493984756 / Angielski / Miękka / 2018 / 645 str.

Kunal Roy

Spis treści

Preface…
Table of Contents…
Contributing Authors…

Part I An Introduction to the Disease

1. Alzheimer’s Disease Therapy: Present and Future Molecules
Awanish Kumar and Ashwini Kumar

Part II Computational Modeling Methods for Anti-Alzheimer Agents

2. Recent Advances in Computational Approaches for Designing Potential Anti-Alzheimer’s Agents
Sergi Gómez-Ganau, Jesús Vicente de Julián Ortiz, and Rafael Gozalbes

3. Computer-Aided Drug Design Approaches to Study Key Therapeutic Targets in Alzheimer’s Disease
Agostinho Lemos, Rita Melo, Irina S. Moreira and M. Natália D. S. Cordeiro

4. Virtual Screening in the Search of New and Potent Anti-Alzheimer Agents
Livia Basile 

5. Molecular Field Topology Analysis (MFTA) in the Design of Neuroprotective Compounds
Eugene V. Radchenko, Vladimir A. Palyulin, and Nikolay S. Zefirov

Part III Modeling of Ligands Acting against Specific Anti-Alzheimer Drug Targets 

6. Galantamine Derivatives as Acetylcholinesterase Inhibitors: Docking, Design, Synthesis, and Inhibitory Activity
Irini Doytchinova, Mariyana Atanasova, Georgi Stavrakov, Irena Philipova, and Dimitrina Zheleva-Dimitrova

7. Modeling of BACE-1 Inhibitors as Anti-Alzheimer’s Agents
Odailson Santos Paz, Thamires Quadros Froes, Franco Henrique Leite, and Marcelo Santos Castilho

8. Design of Anti-Alzheimer’s Disease Agents Focusing on a Specific Interaction with Target Biomolecules
11. Computational Approaches to Understand Cleavage Mechanism of Amyloid Beta (Aβ) Peptide
Kailas Dashrath Sonawane and Maruti Jayaram Dhanavade

12. Computational Modeling of Gamma-Secretase Inhibitors as Anti-Alzheimer Agents
Prabu Manoharan and Nanda Ghoshal

13. Molecular Modeling of Tau Proline-Directed Protein Kinase (PDPK) Inhibitors
Carlos Navarro-Retamal and Julio Caballero

14. Computational Modeling of Kinase Inhibitors as Anti-Alzheimer Agents
Mange Ram Yadav, Mahesh A. Barmade, Rupesh V. Chikhale, and Prashant R. Murumkar

15. Computational Modeling of Drugs for Alzheimer's Disease: Design of Serotonin 5-HT6 Antagonists
Ádám A Kelemen, Stefan Mordalski, Andrzej J Bojarski, and György M Keserű

16. Computational Modeling of Diagnostic Imaging Agents for Alzheimer's Disease: Molecular Imaging Agents for the In Vivo Detection of Amyloid Plaques in Alzheimer’s Disease
Papagiannopoulou Dionysia and Hadjipavlou-Litina Dimitra
Part IV Special Topics

17. Computational Approaches for Therapeutic Application of Natural Products in Alzheimer’s Disease
Manika Awasthi, Swati Singh, Sameeksha Tiwari, Veda P. Pandey, and Upendra N. Dwivedi

18. In Silico Studies Applied to Natural Products with Potential Activity against Alzheimer’s Disease
Luciana Scotti and Marcus T. Scotti

19. Computational Modeling of Multi-Target Directed Inhibitors against Alzheimer's Disease
Akhil Kumar and Ashok Sharma

20. Neuropharmacology in Flux:  Molecular Modeling Tools for Understanding Protein Conformational Shifts in Alzheimer’s Disease and Related Disorders
Gerald H. Lushington, Frances E.S. Parker, Thomas H.W. Lushington, and Nora M. Wallace

21. Computational Nanotechnology: A Tool for Screening Therapeutic Nanomaterials against Alzheimer's Disease
R. Navanietha Krishnaraj, Dipayan Samanta, and Rajesh K. Sani

O autorze

Dr. Kunal Roy is a Professor in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Fellowship (University of Manchester, 2013). The field of his research interest is QSAR and Molecular Modeling with application in Drug Design and Ectoxicological Modeling. Dr. Roy has published more than 250 research papers in refereed journals (current SCOPUS h index 35). He has also coauthored two QSAR related books, edited two QSAR books and published ten book chapters. Dr. Roy serves in different capacities in the Editorial Boards of several International Journals.

Blurb

This volume describes different computational methods encompassing ligand-based approaches (QSAR, pharmcophore), structure-based approaches (homology modeling, docking, molecular dynamics simulation), and combined approaches (virtual screening) with applications in anti-Alzheimer drug design. Different background topics like molecular etiologies of Alzheimer’s disease, targets for new drug development, and different cheminformatic modeling strategies are covered for completeness. Special topics like multi-target drug development, natural products, protein misfolding, and nanomaterials are also included in connection with computational modeling of anti-Alzheimer drug development. In Neuromethods series style, chapters include the kind of detail and key advice from the specialists needed to get successful results in your laboratory.

Cutting-edge and authoritative, Computational Modeling of Drugs Against Alzheimer’s Disease is a valuable resource for learning about the latest computational techniques used to study this disease.