In silico modeling of drugs against coronaviruses : computational tools and protocols
著者
書誌事項
In silico modeling of drugs against coronaviruses : computational tools and protocols
（Methods in pharmacology and toxicology / Mannfred A. Hollinger, series editor）（Springer protocols）
Humana Press, c2021
- : [hardback]
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
This essential volume explores a variety of tools and protocols of structure-based (homology modeling, molecular docking, molecular dynamics, protein-protein interaction network) and ligand-based (pharmacophore mapping, quantitative structure-activity relationships or QSARs) drug design for ranking and prioritization of candidate molecules in search of effective treatment strategy against coronaviruses. Beginning with an introductory section that discusses coronavirus interactions with humanity and COVID-19 in particular, the book then continues with sections on tools and methodologies, literature reports and case studies, as well as online tools and databases that can be used for computational anti-coronavirus drug research. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical detail and implementation advice that ensures high quality results in the lab.
Comprehensive and timely, In Silico Modeling of Drugs Against Coronaviruses: Computational Tools and Protocols is an ideal reference for researchers working on the development of novel anti-coronavirus drugs for SARS-CoV-2 and for coronaviruses that will likely appear in the future.
目次
Section I: Introduction
1. History and Recent Advances in Coronavirus Discovery
Sora Abdul-Fattah, Aman Pal, Nagham Kaka, and Pramath Kakodkar
2. The Origin, Transmission, and Clinical Therapies in the Management of Coronavirus Diseases
Nagham Kaka, Aman Pal, Sora Abdul-Fattah, and Pramath Kakodkar
3. Transmission, Medical Consequences, and Prevention/Treatment of COVID-19 Infection
Suliman Khan, Rabeea Siddique, and Aigerim Bizhanova
4. Molecular-Level Targets for Development of Therapies Against Coronavirus Diseases
Qiongqiong Angela Zhou, Roger Granet, and Linda V. Garner
5. Candidate Drugs for the Potential Treatment of Coronavirus Diseases
Thanigaimalai Pillaiyar, Manoj Manickam, Sangeetha Meenakshisundaram, and Ajith Jerome Benjamine
Section II: Tools and Methodologies
6. Ligand-Based Approaches for Development of Drugs Against SARS-CoV-2
Ekampreet Singh, Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Monika Jain, Rashmi Prabha Singh, Jayaraman Muthukumaran, and Amit Kumar Singh
7. Computational Drug Repurposing for Development of Drugs Against Coronaviruses
Ekampreet Singh, Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Monika Jain, Rashmi Prabha Singh, Jayaraman Muthukumaran, and Amit Kumar Singh
8. Computational Methods and Tools for Repurposing of Drugs Against Coronaviruses
Sohini Chakraborti, Sneha Bheemireddy, and Narayanaswamy Srinivasan
9. Molecular Multi-Target Approach on COVID-19 for Designing Novel Chemicals
Pawan Kumar and Indira Ghosh
10. Structural Bioinformatics to Unveil Weaknesses of Coronavirus Spike Glycoprotein Stability
Pietro Bongini, Alfonso Trezza, Monica Bianchini, Ottavia Spiga, and Neri Niccolai
11. Protein-Protein Interaction Network for Identification of New Targets Against Novel Coronavirus
Suresh Kumar
12. Nonequilibrium Alchemical Simulations for the Development of Drugs Against COVID-19
Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Guido Guarnieri, Francesco Iannone, and Piero Procacci
13. Therapeutic and Vaccine Strategies for Stopping the COVID-19 Pandemic Based on Structural and Molecular Modelling Studies of Virus-Ganglioside Interactions
Jacques Fantini
14. Discovery of Covalent Drugs Targeting the Key Enzymes of SARS-CoV-2 Using SCARdock
Qi Song, Zhiying Wang, and Sen Liu
15. Machine Learning Techniques for Development of Drugs Against Coronavirus-2019 (COVID-19): A Case Study Protocol
Saurabh Sharma, Ajay Prakash, Phulen Sarma, and Bikash Medhi
Section III: Case Studies and Literature Reports
16. Dissecting the Drug Development Strategies Against SARS-CoV-2 Through Diverse Computational Modeling Techniques
Nilanjan Adhikari, Sk. Abdul Amin, and Tarun Jha
17. Recent Perspectives on COVID-19 and Computer-Aided Virtual Screening of Natural Compounds for the Development of Therapeutic Agents towards SARS-CoV-2
Dharshini Gopal and Sinosh Skariyachan
18. Computational Modeling of Protease Inhibitors for the Development of Drugs Against Coronaviruses
Joseph T. Ortega, Beata Jastrzebska, and Hector R. Rangel
19. Computational Modeling of ACE2-Mediated Cell Entry Inhibitors for the Development of Drugs Against Coronaviruses
Priyanka De and Kunal Roy
20. Computational Modeling of RdRp Inhibitors for the Development of Drugs Against Novel Coronavirus (nCoV)
Vinay Kumar and Kunal Roy
21. Computational Modeling of Chloroquine Analogues for Development of Drugs Against Novel Coronavirus (nCoV)
Vinay Kumar and Kunal Roy
22. Computational Modeling of ACE2 Inhibitors for Development of Drugs Against Coronaviruses
Rupa Joshi, Seema Bansal, Deepti Malik, Rubal Singla, Abhishek Mishra, Ajay Prakash, and Bikash Medhi
23. Deep Learning-Based Drug Screening for COVID-19 and Case Studies
Konda Mani Saravanan, Haiping Zhang, Md. Tofazzal Hossain, Md. Selim Reza, and Yanjie Wei
24. Virtual Screening of Natural Compounds Targeting Proteases of Coronaviruses and Picornaviruses
Sirin Theerawatanasirikul and Porntippa Lekcharoensuk
25. Molecular Simulation Driven Drug Repurposing for Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2
Amita Pathak, Bhumika Singh, Dheeraj Kumar Chaurasia, and B. Jayaram
Section IV: Online Tools and Databases
26. Online Tools and Antiviral Databases for the Development of Drugs Against Coronaviruses
Rahul Balasaheb Aher and Dhiman Sarkar
27. Online Resource and Tools for the Development of Drugs Against Novel Corona Virus
Suresh Kumar
28. Drug Databases for Development of Therapeutics Against Coronaviruses
Supratik Kar and Jerzy Leszczynski
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