Computational Systems Biology for New Chemical Entities Bioprospection

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

Motseoa Mariam Lephatsi, Mpho Susan Choene, Abidemi Paul Kappo, Ntakadzeni Edwin Madala, and Fidele Tugizimana

2.      From Targeted Quantification to Untargeted Metabolomics: Applications and Prospects in Clinical Diagnosis

Bolaji Fatai Oyeyemi, Muhammad Abiodun Sulaiman, Saheedat Olabisi Dauda, Habeebat Adekilekun Oyewusi, Oluwatosin Olubunmi Oladipo, and Habeebulahi Ajibola Adekilekun

3.      Pathway Analysis for Targeted and Untargeted Metabolomics: Beyond Biomarkers and Toward Mechanisms 

Titilayo A. Ajayeoba, Opeyemi Titilayo Lala, Eunice Wilkie, Ruth Temitope Olopade, Olaoye Chrisitana, Samuel A. Adewole, Osundina Oluwatobi, Ohijeagbon, R.

Part 2: Bioactive compounds isolation using the next generation retrosynthetic approaches

4.      Molecular Networking as a Dereplication Strategy: Applications, Challenges, and Prospects

Vivian Chiamaka Nwokorogu and Saheed Sabiu

5.      Exploring the Structural Organisation and Interactions of Secondary Metabolites of Plants and Endophytes            

Parikshana Mathur

6.      Computational Methods in Isolation of Plant Bioactive Compounds - Global Trends, Innovations, And Future Prospects    

Ismaila Nurain

7.      Bioactive Compounds of Therapeutic Importance: Extraction, Structural Elucidation, and Bioactivity

Pfariso Maumelaa and Mahloro Hope Serepa-Dlaminia

8.      Biosynthesis of Bioactive Compounds from Plants: Strategies, Challenges, and Prospects       

Oluwafemi Adeleke Ojo, Oluwatobi Deborah Agbeye, Adebola Busola Ojo, Oluwatoyin Mary Oyinloye, Babatunji Emmanuel Oyinloye, and Basiru Olaitan Ajiboye

9.      Biosynthesis of Bioactive Compounds from Microbes: Strategies, Challenges, and Prospects  

Lala Opeyemi Titilayo, Johnson Akinwumi Adejuyitan, Ajayeoba Titilayo Adenike, Lala Olusegun Gbenga, Wilkie Eunice Damilola, Olaoye Christiana Oluwayomi, Olopade Ruth Temitope, and Akinmolayan Tosin Akin

10.   Environment as an Active Variable in Retrosynthesis of Bioactive Compounds of Therapeutic Importance          

Babatunji Emmanuel Oyinloye, Oluwaseun Emmanuel Agboola, Shalom Oluwafunke Adeyemi, Emmanuel Ayodeji Agbebi, Oluwatoyin Mary Oyinloye, Adebola Busola Ojo, Oluwafemi Adeleke Ojo, and Basiru Olaitan Ajiboye

Part 3: Machine learning and artificial intelligence in API/NCE bioprospection

11.   Protein Structure Prediction and Homology Modelling for New Target Discovery.            

Habeebat Adekilekun Oyewusi, Habeebulahi Ajibola Adekilekun, Adekilekun Bashar Tijani, Oluwatosin Olubunmi Oladipo, and Bolaji F. Oyeyemi

12.   The Scope of AI in Api/Nce Bioprospection: Applications and Limitations 

Oluwaseye Adedirin, and Saheed Sabiu

13.   Alphafold and AI-Driven Protein Structure Modeling for Drug Bioprospecting: Architecture, Applications, and Integration Strategies   

Oludare Michael Ogunyemi and Oladimeji Macaulay

Part 4: Computer-aided rational API/NCE design and development

14.   Computational Aspects of Fungal Bioprospection for Api/Nce Discovery: Challenges and Prospects   

Vianey Claire Tchuenguia, and Saheed Sabiu

15.   Computational Aspect of Actinomycetes Bioprospection for Api/Nce: Challenges and Prospects   

Ntuli N.L, Gyebi G.A, and Saheed Sabiu 

16.   Computational Aspect of Plant Bioprospection for Active Pharmaceutical Ingredients/New Chemical Entity: Challenges and Prospects    

Jamiu Olaseni Aribisala and Saheed Sabiu

17.   Recent Advances and Prospects of Computer-Enhanced Drug Design and Development        

Halimat Yusuf Lukman, and Bashir Lawal

18.   Rational Strategies to Enhance the Development and Effectiveness of Antimicrobials (Antibacterial, Antifungal, and Antiviral Agents)            

Olopade Ruth Temitope, Lala Olusegun Gbenga, Ajayeoba Titilayo Adenike, Olaoye Christianah Oluwayomi, and Lala Opeyemi Titilayo

Part 5: Drug repurposing and polypharmacology

19.   Overview of the Approaches and Challenges in Drug-Repurposing for New Therapeutics Development

Charlene Pillay and Ravikant Ranjan

20.   Drug Repurposing for Antimicrobial Discovery and Development          

Ayodele Oladunni and Saheed Sabiu

21.   Drug Repurposing for Antidiabetics Discovery and Development           

Oluwafemi Adeleke Ojo, Sharon Olabisoye Oladipupo, Adebola Busola Ojo, Oluwatoyin Mary Oyinloye, Basiru Olaitan Ajiboye, and Babatunji Emmanuel Oyinloye

22.   Drug Repositioning in Cancer Therapy          

Na’allah, A., Balogun, M.O., Abdulrahman, R.A., and Salaudeen, K.A.

23.   Mapping The Unexplored Target Space for Therapeutics Bioprospection Through Network Pharmacology: A Focus on Antidiabetic Drug Profiling

Muhammad Baba Saje, Taofik Olatunde, Uthman, and Saheed Sabiu 

24.   Mapping The Unexplored Target Space for Therapeutics Bioprospection Through Network Pharmacology: A Focus on Anticancer Drug Profiling

Habeebulahi Ajibola Adekilekun, Olorunshola Dave Omodamiro, Habeebat Adekilekun Oyewusi, Oluwatosin Olubunmi Oladipo, and Racheal M. Omodamiro

25.   Harnessing Drug Repurposing and Polypharmacology for Therapeutic Innovation in Neglected Tropical Diseases (Ntds)       

Babatunji Emmanuel Oyinloye, Emmanuel Ayodeji Agbebi, Shalom Oluwafunke Adeyemi, Oluwaseun Emmanuel Agboola, Oluwatoyin Mary Oyinloye, Adebola Busola Ojo, Oluwafemi Adeleke Ojo, and Basiru Olaitan Ajiboye

Biography

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