Computational Systems Biology for New Chemical Entities Bioprospection

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Inbunden, Engelska, 2026

3 099 kr

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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 bioprospectionA discussion of advanced approaches for the discovery of new bioactive compounds and therapeutic agentsInsights into how systems biology simulations of cellular pathways can assist in identifying potential drug targets and bioactive compounds with precise therapeutic effectsReviews of strategic advances in the characterization and application of secondary metabolites derived from plants, microbes, animals, and endophytesMapping of unexplored target spaces for therapeutic bioprospectionThis book is intended for researchers and students in bioengineering, natural products development, phytopharmacology, plant biotechnology, drug discovery and development, phytotherapeutics, and metabolomics..

Produktinformation

Utgivningsdatum2026-08-14
Mått178 x 254 x undefined mm
FormatInbunden
SpråkEngelska
Antal sidor600
FörlagTaylor & Francis Ltd
ISBN9781041083818

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Saheed Sabiu is a professor and leads the Computational and Systems Biology Research Group at the Durban University of Technology, South Africa. The Group bio prospects for new chemical entities (NCE) and active pharmaceutical ingredients (API) against communicable and non-communicable diseases for new small molecule targets discovery. Prof. Sabiu has authored over 100 scholarly papers (articles and book chapters) and one edited book to his credit, actively reviewing for more than 20 journals in his field and serving as an Academic Editor in six international journals. He has mentored several postgraduate students and postdoctoral fellows. Besides being an NRF (National Research Foundation) C1-rated researcher, Prof. Sabiu is a member of the Africa Centres for Disease Control and Prevention (CDC) Focus Group on Vaccine Preventable Diseases (VPD). In 2024, he was announced as a finalist nominee for the South African National Science and Technology Forum (NSTF) awards

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)