Evidence of Sustained Research Output

My PhD project, “Computational strategies to identify, prioritize and design potential antimalarial agents from natural products”, has formed the base for my current research since 2014. I currently lead the Computational Pharmacology and Cheminformatics Group (CPCG) at the School of Pharmacy, University of the Western Cape, Cape Town. My research focuses on computational drug discovery and design, analysis, and interpretation of chemical and bioactivity data using Cheminformatics, Bioinformatics, Machine Learning, and Biostatistics techniques in conjunction with relevant in-vitro bioassays to discover and design novel drug candidates, especially from natural products, for infectious and non-infectious diseases. In my research group, we recognize that drug discovery, the journey from “hits” to “drug candidates” may be tedious, long, and expensive. This is particularly true for drug discovery for neglected infectious diseases. A high-quality drug candidate must exhibit a balance of many properties, including potency. Hence a multi-parameter optimization strategy is required. By using techniques and tools in the field of cheminformatics, we are implementing required data analytics techniques that will aid multi-parameter optimization as well as the rational selection of compounds with the highest chance of success. As evidenced by my publications in the field of cheminformatics and artificial intelligence, one of the impacts of my sustained research in this field is the development of a cheminformatics-data analytic pipeline for the identification, prioritization, and optimization of most likely to succeed natural compounds from bioactivity assays. We have also harnessed antimalarial experimental bioactivity data of natural products from herbal remedies historically used for malaria to build artificial intelligent (AI) antimalarial bioactivity predictive models and structural activity relationship models. This will radically change the approach of using expensive in-vitro experiments to initially screen large sets of natural compounds to identify natural compounds with antimalarial activities. It is worth mentioning that the area of cheminformatics in drug discovery for infectious disease treatment is a relatively new field and approach to drug discovery. A list of peer-reviewed publications are listed below.

Quality and Peer Reviewed Publications

I have published in high impact journals in the field such as Cheminformatics, Machine learning, and Drug discovery and Malaria. It is worth mentioning that the area of cheminformatics in drug discovery for infectious diseases treatment is a relatively new field and approach to drug discovery. I have also lead authorship of three published book chapters on cheminformatics and herbal medicine.

I have presented my work at several leading international drug discovery and pharmaceutical sciences conferences including the Biodata World Conference in Basel, Switzerland. I had the privilege of presenting plenary lecture at various conferences in Nigeria and Switzerland. Details of my research outputs are outlined below:

Publications and book chapters since last promotion in 2023

1. Makgoba TB, Kapp E, Egieyeh S, Joubert J. HDAC3 inhibitors: a patent review of their broad-spectrum applications as therapeutic agents. Expert Opin Ther Pat. 2024 Apr;34(4):273-295. doi: 10.1080/13543776.2024.2363890. Epub 2024 Jun 25. PMID: 38873766.

2. Ntie-Kang, Fidele, Eni, Donatus B., Telukunta, Kiran K., Osamor, Victor Chukwudi, Egieyeh, Samuel A., Duran-Frigola, Miquel, Mishra, Pankaj, Shadrack, Daniel M., Paul, Lucas, Musyoka, Thommas M., Blin, Kai, Farid, Mai M., Chen, Ya, Djogang, Lucie Karelle, Betow, Jude Y., Ibezim, Akachukwu, Joshi, Darshana, Edwin, Alanis T., Chama, Mary A., Ongagna, Jean Moto, Kemdoum Sinda, Pierre Valery, Metuge, Jonathan A., Bekono, Boris D., Isa, Mustafa A., Medina-Franco, José L., Weber, Tilmann, Dorrestein, Pieter C., Janezic, Dusanka, Bishop, Özlem Tastan and Ludwig-Müller, Jutta. "The workshops on computational applications in secondary metabolite discovery (CAiSMD)" Physical Sciences Reviews, 2024. https://doi.org/10.1515/psr-2024-0015

3. Adeshina I. Odugbemi, Clement Nyirenda, Alan Christoffels, Samuel A. Egieyeh, Artificial Intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors, Computational and Structural Biotechnology Journal, 2024, ISSN 2001-0370,https://doi.org/10.1016/j.csbj.2024.07.003.

4. Oselusi, S. O., Dube, P., Odugbemi, A. I., Akinyede, K. A., Ilori, T. L., Egieyeh, E., ... & Egieyeh, S. A. (2024). The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials. Computers in biology and medicine, 107927. https://doi.org/10.1016/j.compbiomed.2024.107927

5. C.G. Anusionwu, T.Y. Fonkui, S.O. Oselusi, S.A. Egieyeh, B.A. Aderibigbe, X.Y. Mbianda, errocene-bisphosphonates hybrid drug molecules: In vitro antibacterial and antifungal, in silico ADME, drug-likeness, and molecular docking studies, Results in Chemistry, Volume 7, 2024, 101278, ISSN 2211-7156, https://doi.org/10.1016/j.rechem.2023.101278.

6. Ajani, T. A., Obikeze, K., Magwebu, Z. E., Egieyeh, S., & Chauke, C. G. (2023). In-silico and in-vitro screening of Asiatic acid and Asiaticoside A against Cathepsin S enzyme. BMC Pharmacology & Toxicology, 24(1), 67-67. https://doi.org/10.1186/s40360-023-00701-x

7. Akinnuwesi Adetutu, Egieyeh Samuel, Cloete Ruben (2023). State-of-the-art strategies to prioritize Mycobacterium tuberculosis drug targets for drug discovery using a subtractive genomics approach. Frontiers in Drug Discovery, Volume 3 https://doi.org/10.3389/fddsv.2023.1254656

8. Adesanya, E. O., Sonibare, M. A., Ajaiyeoba, E. O., & Egieyeh, S. A. (2023). Compounds isolated from hexane fraction of Alternanthera brasiliensis show synergistic activity against methicillin-resistant Staphylococcus aureus. Physical Sciences Reviews, 8(8), 1395-1417. https://doi.org/10.1515/psr-2020-0113

9. Ojo, O.A., Agboola, A.O., Ogunro, O.B., Iyobhebhe, M., Elebiyo, T.C., Rotimi, D.E., Ayeni, J.F., Ojo, A.B., Odugbemi, A.I., Egieyeh, S.A. and Oluba, O.M., 2023. Beet leaf (beta vulgaris L.) extract attenuates iron-induced testicular toxicity: Experimental and computational approach. Heliyon, 9(7). https://doi.org/10.1016/j.heliyon.2023.e17700

10. Erika Kapp, Hanri Calitz, Elizabeth M. Streicher, Anzaan Dippenaar, Samuel Egieyeh, Audrey Jordaan, Digby F. Warner, Jacques Joubert, Sarel F. Malan, Samantha L. Sampson, Discovery and biological evaluation of an adamantyl-amide derivative with likely MmpL3 inhibitory activity, Tuberculosis, Volume 141, 2023, 102350, ISSN 1472-9792, https://doi.org/10.1016/j.tube.2023.102350.

11. Adesanya, Enitan Omobolanle, Adesanya, Olumide Olatunde and Egieyeh, Samuel Ayodele. "Evaluation of phytochemicals and amino acid profiles of four vegetables grown on a glyphosate contaminated soil in Southwestern Nigeria" Physical Sciences Reviews, 2023. https://doi.org/10.1515/psr-2022-0308

12. Adesanya, E., Oyesiku, O., Adesanya, O., Ogunlakin, A., Odugbemi, A. and Egieyeh, S. (2023) Phytochemical components and GC–MS analysis of Petiveria alliaceae L. fractions and volatile oils. Physical Sciences Reviews. https://doi.org/10.1515/psr-2022-0311

13. Waziri, I., Wahab, O. O., Mala, G. A., Oselusi, S. O., Egieyeh, S. A., & Nasir, H. (2023). Zinc (II) complex of (Z)-4-((4-nitrophenyl) amino) pent-3-en-2-one, a potential antimicrobial agent: Synthesis, characterization, antimicrobial screening, DFT calculation and docking study. Bulletin of the Chemical Society of Ethiopia, 37(3), 633-651. 10.4314/bcse.v37i3.8

14. Naki, T., Matshe, W. M. R., Balogun, M. O., Sinha Ray, S., Egieyeh, S. A., & Aderibigbe, B. A. (2023). Polymer drug conjugates containing memantine, tacrine and cinnamic acid: promising nanotherapeutics for the treatment of Alzheimer’s disease. Journal of Microencapsulation, 40(1), 15–28. https://doi.org/10.1080/02652048.2023.2167011

Publications and book chapters since last promotion in 2019

1. Etsassala NGER, Badmus JA, Marnewick JL, Egieyeh S, Iwuoha EI, Nchu F, Hussein AA. Alpha-Glucosidase and Alpha-Amylase Inhibitory Activities, Molecular Docking, and Antioxidant Capacities of Plectranthus ecklonii Constituents. Antioxidants (Basel). 2022 Feb 14;11(2). doi: 10.3390/antiox11020378. PubMed PMID: 35204260; PubMed Central PMCID: PMC8869333.

2. D'Souza S, Du Plessis SM, Egieyeh S, Bekale RB, Maphasa RE, Irabin AF, Sampson SL, Dube A. Physicochemical and Biological Evaluation of Curdlan-Poly(Lactic-Co-Glycolic Acid) Nanoparticles as a Host-Directed Therapy Against Mycobacterium Tuberculosis. J Pharm Sci. 2022 Feb;111(2):469-478. doi: 10.1016/j.xphs.2021.09.012. Epub 2021 Sep 14. PubMed PMID: 34534573; PubMed Central PMCID: PMC8792347.

3. Audu O, Stander A, Ajani O, Egieyeh S, October N. In silico design, chemical synthesis and biological screening of novel 4-(1H)-pyridone-based antimalarial agents. Chem Biol Drug Des. 2021 Nov 30;. doi: 10.1111/cbdd.13987. [Epub ahead of print] PubMed PMID: 34850571.

4. Dube A, Egieyeh S, Balogun M. A Perspective on Nanotechnology and COVID-19 Vaccine Research and Production in South Africa. Viruses. 2021 Oct 18;13(10). doi: 10.3390/v13102095. PubMed PMID: 34696526; PubMed Central PMCID: PMC8539279.

5. Ntie-Kang F, Telukunta KK, Fobofou SAT, Chukwudi Osamor V, Egieyeh SA, Valli M, Djoumbou-Feunang Y, Sorokina M, Stork C, Mathai N, Zierep P, Chávez-Hernández AL, Duran-Frigola M, Babiaka SB, Tematio Fouedjou R, Eni DB, Akame S, Arreyetta-Bawak AB, Ebob OT, Metuge JA, Bekono BD, Isa MA, Onuku R, Shadrack DM, Musyoka TM, Patil VM, van der Hooft JJJ, da Silva Bolzani V, Medina-Franco JL, Kirchmair J, Weber T, Tastan Bishop Ö, Medema MH, Wessjohann LA, Ludwig-Müller J. Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop. J Cheminform. 2021 Sep 6;13(1):64. doi: 10.1186/s13321-021-00546-8. PubMed PMID: 34488889; PubMed Central PMCID: PMC8419829.

6. Autamashih, Musa, Naushaad Ebrahim, Samuel Egieyeh, Marique Aucamp, Paulo Cesar Pires Rosa, Madan S. Poka, Jean Baptiste Ngilirabanga, and Halima Samsodien. "4‐in‐1 Multipurpose Excipient from Musa acuminata Fruit by Alkaline‐Steeping/Retrogradation (ASR) in Acetaminophen Tablet Formulation." Starch‐Stärke 73, no. 9-10 (2021): 2100016.

7. Adesanya, Enitan Omobolanle, Mubo Adeola Sonibare, Edith Oriabure Ajaiyeoba, and Samuel Ayodele Egieyeh. "Compounds isolated from hexane fraction of Alternanthera brasiliensis show synergistic activity against methicillin resistant Staphylococcus aureus." Physical Sciences Reviews (2021).

8. McCartney, J., S. Egieyeh, N. Ebrahim, E. Braaf, and D. Beukes. "Innovations in Pharmacy Education during the Pandemic: Using Learning Science to support laboratory-based practical skills." SA Pharmaceutical Journal 88, no. 4 (2021): 31-33.

9. Oselusi SO, Christoffels A, Egieyeh SA. Cheminformatic Characterization of Natural Antimicrobial Products for the Development of New Lead Compounds. Molecules. 2021 Jun 29;26(13). doi: 10.3390/molecules26133970. Review. PubMed PMID: 34209681; PubMed Central PMCID: PMC8271829.

10. Oselusi SO, Egieyeh SA, Christoffels A. Cheminformatic Profiling and Hit Prioritization of Natural Products with Activities against Methicillin-Resistant Staphylococcus aureus (MRSA). Molecules. 2021 Jun 16;26(12). doi: 10.3390/molecules26123674. PubMed PMID: 34208597; PubMed Central PMCID: PMC8246317.

11. Egieyeh S, Egieyeh E, Malan S, Christofells A, Fielding B. Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2). PLoS One. 2021;16(1):e0245258. doi: 10.1371/journal.pone.0245258. eCollection 2021. PubMed PMID: 33417604; PubMed Central PMCID: PMC7793299.

12. Egieyeh, Samuel Ayodele, and Elizabeth Oyebola Egieyeh. "The status of integration of herbal medicines into modern clinical practice and possible development of the market." In Herbal Medicine in Andrology, pp. 227-235. Academic Press, 2021.

13. Egieyeh, Samuel, Sarel F. Malan, and Alan Christoffels. "Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches." Physical Sciences Reviews 6, no. 3 (2021).

14. Egieyeh, Samuel, Sarel F. Malan, and Alan Christoffels. "Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: Basic concepts." Physical Sciences Reviews 4, no. 7 (2019).

Publications before last promotion (pre-2019)

Egieyeh S, Syce J, Malan SF, Christoffels A. Predictive classifier models built from natural products with antimalarial bioactivity using machine learning approach. PLoS One. 2018;13(9):e0204644. doi: 10.1371/journal.pone.0204644. eCollection 2018. PubMed PMID: 30265702; PubMed Central PMCID: PMC6161899.

Egieyeh SA, Syce J, Malan SF, Christoffels A. Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs. Malar J. 2016 Jan 29;15:50. doi: 10.1186/s12936-016-1087-y. PubMed PMID: 26823078; PubMed Central PMCID: PMC4731946.

Egieyeh S, Syce J, Christoffels A, Malan SF. Exploration of Scaffolds from Natural Products with Antiplasmodial Activities, Currently Registered Antimalarial Drugs and Public Malarial Screen Data. Molecules. 2016 Jan 16;21(1):104. doi: 10.3390/molecules21010104. PubMed PMID: 26784165; PubMed Central PMCID: PMC6273396.

Egieyeh, S., K. Obikeze, P. Mugabo, and S. Malan. "CARDIOVASCULAR EFFECTS, MECHANISM OF ACTION AND DRUG-LIKENESS OF A DITERPENOID ISOLATED FROM LEONOTIS LEONURUS." In BASIC & CLINICAL PHARMACOLOGY & TOXICOLOGY, vol. 115, pp. 104-104. 111 RIVER ST, HOBOKEN 07030-5774, NJ USA: WILEY-BLACKWELL, 2014.

Egieyeh, S. A., J. Syce, S. Malan, and A. Christoffels. "Antimalarial drug development from phytomedicine: Chemoinformatic and pharmacological studies." International Journal of Infectious Diseases 21 (2014): 170

Builders, P. F., U. Okeke, and A. S. Egieyeh. "Evaluation of the controlled release potential of mucilage: A super gel forming polymer." Journal of Phytomedicine and Therapeutics 12 (2007): 22-30.

Builders, Philip F., Ayo Egeiyeh, Peters Oladosu, and Olubayo O. Kunle. "Quality assessment of some brands of Ciprofloxacin tablets on sale in Abuja, Nigeria." Journal of Pharmacy & Bioresources 2, no. 1 (2005): 49-54.

Conference Plenary and Keynote Presentations

A simple, rapid analytical procedure for Lamivudine (an antiretroviral agent) in tablets. Egieyeh S., Builders P., Oqua D.A.N., Kunle O.O., Obodozie O., Inyang U.S. (4th IAS Conference on HIV Pathogenesis, Treatment and Prevention: Abstract no. WEPEA100).
Assessment of pharmaceutical care provided by community pharmacists to HIV positive clients in Nigeria. R. King, D. Oqua, A. Egieyeh, U. Inyang, O. Onoh, C. Onuoha, S. Cheure, S. Abubakar, I. Mohammed, C. Hamelmann. (AIDS 2008 – XVII International AIDS Conference. Abstract number: TUPE0166).
Influence of formal education level and socio-economic status on adherence to HAART. S.Egieyeh, et al. A case study of an antiretroviral centre in Abuja, Nigeria. (AIDS 2006 - XVI International AIDS Conference: Abstract no. CDB0782).
Reported reasons and demographic determinants of non- adherence amongst clients on antiretroviral therapy in Federal Capital Territory of Nigeria. S.Egieyeh, et al. (AIDS 2008 - XVII International AIDS Conference: Abstract no. CDB0507).
HIV/AIDS knowledge and sexual experiences of young people from religious institutions. S.Egieyeh, et al. (AIDS 2008 - XVII International AIDS Conference: Abstract no. WEPE0896).
Feedback on an antiretroviral drug dispensing job aid and pharmaceutical care monitoring tool: categories of prescription errors identified and documented by pharmacists. S.Egieyeh, et al (5th IAS Conference on HIV Pathogenesis and Treatment: Abstract no. WEPED177)
Preparation of a non-hygroscopic solid dosage form of Artemisia afra using a biopolymer. S. Egieyeh, N. Ebrahim, Kunle O. O., J. Syce. (3rd Stakeholders Meeting of the African Network for Drug and Diagnostics Innovations-ANDI 2010.)
Antihygroscopic effect of Gum Arabic and Polyvinylpyrollidone (PVP) on the freeze-dried aqueous extract of Artemisia afra. S. Egieyeh, N. Ebrahim, Kunle O. O., J. Syce. (6th International Conference of Pharmacological and Pharmaceutical Sciences, Durban 2011).
Computer aided anti-malaria drug discovery from phytochemicals with in-vitro antiplasmodial activities: Chemoinformatics and Docking analysis. Samuel Egieyeh, James Syce, Sarel Malan, Alan Christoffels (6th Pan-African Malaria Conference Durban, South Africa. 6-11 October 2013.)
Novel antimalarial from nature: evolutionary generated virtual compound libraries from natural products with antiplasmodial activities. Samuel Egieyeh, James Syce, Alan Christoffels, Sarel Malan. Oral presentation at The All Africa Congress on Pharmacology and Pharmacy held at Misty Hills Conference Centre, Muldersdrift, Gauteng on 5-8 October 2016
Egieyeh SA Using molecular modelling and AI to enhance precision medicine: Opportunities and Challenges. BioData World Congress and Genomics Live 2020, Basel. 9-11th November 2020.
Egieyeh SA Bioinformatics, Cheminformatics and Data Analytics Strategies for Drug Discovery. Bioinformatics in the Nigeria Landscape: Opportunities, Limitations and the way forward. 25 – 27th, November, 2021.
Egieyeh SA Application of Molecular modelling, Cheminformatics and Data Science Techniques in the Discovery of Potential Small Molecules and Peptides against SARS CoV-2 Wild Type and Mutants (Bioinformatics and Insilico Drug Discovery track). BioData World Congress and Genomics Live 2021, Basel. 2-4th November 2021.
Egieyeh SA Molecular modelling and dynamics aid the design of PLGA-Chitosan co-polymer nanoparticles for the stimulation of macrophages against Mycobacterium Tuberculosis (Bioinformatics and Insilico Drug Discovery track). BioData World Congress and Genomics Live 2021, Basel. 2-4th November 2021.
Egieyeh SA Bioinformatics and Natural Products R&D: Enhancing Drug Discovery for COVID-19. ALL-STAKEHOLDERS’ INTERNATIONAL CONFERENCE ON COVID-19: ASSURING HEALTH ACCESS AND SOCIO-ECONOMIC DEVELOPMENT BEYOND COVID-19, TRANSCORP HILTON HOTEL, ABUJA, 18-21 OCTOBER, 2021.
Egieyeh SA Molecular Insight into the Interaction between the Spike Protein of the Wildtype, Delta and Omicron SARS-CoV-2 and the Human Angiotensin Converting Enzyme 2 (hACE2): Potential for the Design of Fusion Inhibitors. CAiSMD 2022: Computational Applications in Secondary Metabolite Discovery. 9-11th March 2022
Egieyeh SA Artificial Intelligence and Cybersecurity in Medical Devices: Potential Risk and Regulations. 6th Scientific Conference on Medicines Regulation in Africa. 5 – 7th Dec 2023
Egieyeh SA and Nkuku Khayisile. The role of medical device regulation harmonization in the feasibility of an internationally recognized African CE mark equivalent. 6th Scientific Conference on Medicines Regulation in Africa. 5 – 7th Dec 2023.
Egieyeh SA Computational studies on selected phytochemical constituents of some antimalarial plants identified potential inhibitors of wildtype and mutant forms of dihydrofolate reductase-thymidylate synthase. CAiSMD 2024: Computational Applications in Secondary Metabolite Discovery (27-29th Feb 2024).
Egieyeh SA Utilization of the African genome project for precision medicine and precision drug discovery: A case study of statins. 82nd FIP World Congress of Pharmacy and Pharmaceutical Sciences 2024, to be held in Cape Town, South Africa from 1-4 September 2024.
Egieyeh SA, Jeremy Whitty, and Sarel Malan University of the Western Cape's Online Postgraduate Medicine Regulatory Science Program: Students’ reflection on achievement of learning outcomes and workplace relevance. 82nd FIP World Congress of Pharmacy and Pharmaceutical Sciences 2024, to be held in Cape Town, South Africa from 1-4 September 2024.
Egieyeh SA Bio and Chemo-informatics in drug discovery and development. 3rd Faculty of Pharmacy Conference 2024. Lagos, Nigeria. 11-12 September 2024.

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