Computational Systems Biology for New Chemical Entities Bioprospection by Sabiu, Saheed;

Short description:

This book presents applications of metabolomics and integrated computational systems modeling in the bioprospecting of novel chemical entities (NCEs) and active pharmaceutical ingredients (APIs) from diverse natural sources. It bridges the gap between basic computational skills and advanced software development.

Long description:

This book presents applications of metabolomics and integrated computational systems modeling in the bioprospecting of novel chemical entities (NCEs) and active pharmaceutical ingredients (APIs) from diverse natural sources. It bridges the gap between basic computational skills and advanced software development. The volume comprises original research articles, experimental protocols, case studies, and comprehensive reviews on computational approaches, including targeted and untargeted metabolomics, network pharmacology, molecular docking, density functional theory, and advanced molecular dynamics simulations, among others.

• An introduction to computational tools, algorithms, and databases relevant to systems biology and their applications in bioprospection


• A discussion of advanced approaches for the discovery of new bioactive compounds and therapeutic agents


• Insights into how systems biology simulations of cellular pathways can assist in identifying potential drug targets and bioactive compounds with precise therapeutic effects


• Reviews of strategic advances in the characterization and application of secondary metabolites derived from plants, microbes, animals, and endophytes


• Mapping of unexplored target spaces for therapeutic bioprospection

This book is intended for researchers and students in bioengineering, natural products development, phytopharmacology, plant biotechnology, drug discovery and development, phytotherapeutics, and metabolomics.

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Table of Contents:

Part 1: Application of Metabolomics (Targeted and Untargeted) in API/NCE Quality Profiling  1. Emerging Computational Strategies for Annotating Potential Active Compounds in Medicinal Plants: An Illustration Using Helichrysum Splendidum  2. from Targeted Quantification To Untargeted Metabolomics: Applications and Prospects in Clinical Diagnosis 3. Pathway Analysis for Targeted and Untargeted Metabolomics: Beyond Biomarkers and Toward Mechanisms Part 2: Bioactive compounds isolation using the next generation retrosynthetic approaches   4. Molecular Networking as a Dereplication Strategy: Applications, Challenges, and Prospects  5. Exploring the Structural Organisation and Interactions of Secondary Metabolites of Plants and Endophytes  6. Computational Methods in Isolation of Plant Bioactive Compounds - Global Trends, Innovations, And Future Prospects  7. Bioactive Compounds of Therapeutic Importance: Extraction, Structural Elucidation, and Bioactivity 8.Biosynthesis of Bioactive Compounds from Plants: Strategies, Challenges, and Prospects  9.Biosynthesis of Bioactive Compounds from Microbes: Strategies, Challenges, and Prospects 10. Environment as an Active Variable in Retrosynthesis of Bioactive Compounds of Therapeutic Importance  Part 3:  Machine learning and artificial intelligence in API/NCE bioprospection  11. Protein Structure Prediction and Homology Modelling for New Target Discovery.  12. The Scope of AI in Api/Nce Bioprospection: Applications and Limitations  13. Alphafold and AI-Driven Protein Structure Modeling for Drug Bioprospecting: Architecture, Applications and Integration Strategies  Part 4: Computer-aided rational API/NCE design and development 14. Computational Aspects of Fungal Bioprospection for Api/Nce Discovery: Challenges and Prospects  15.Computational Aspect of Actinomycetes Bioprospection for Api/Nce: Challenges and Prospects  16. Computational Aspect of Plant Bioprospection for Active Pharmaceutical Ingredients/New Chemical Entity: Challenges and Prospects 17. Recent Advances and Prospects of Computer-Enhanced Drug Design and Development  18. Rational Strategies to Enhance the Development and Effectiveness of Antimicrobials (Antibacterial, Antifungal, and Antiviral Agents)  Part 5: Drug repurposing and polypharmacology  19. Overview of the Approaches and Challenges in Drug-Repurposing for New Therapeutics Development  20. Drug Repurposing for Antimicrobial Discovery and Development   21. Drug Repurposing for Antidiabetics Discovery and Development  22. Drug Repositioning in Cancer Therapy 23. Mapping The Unexplored Target Space for Therapeutics Bioprospection Through Network Pharmacology: A Focus on Antidiabetic Drug Profiling 24. Mapping The Unexplored Target Space for Therapeutics Bioprospection Through Network Pharmacology: A Focus on Anticancer Drug Profiling 25. Harnessing Drug Repurposing and Polypharmacology for Therapeutic Innovation in Neglected Tropical Diseases (Ntds)