Publications

Scientific Contributions

Our research contributions span computational biology,
bioinformatics, molecular simulation, artificial intelligence,
drug discovery, and biomedical sciences.

Categories:

In silico characterization of whole medicinal plants phytochemicals

  1. Fatoki, T.H.; Ajiboye, B.O.; Aremu, A.O. In Silico Evaluation of the Antioxidant, Anti-Inflammatory, and Dermatocosmetic Activities of Phytoconstituents in Licorice (Glycyrrhiza glabra). Cosmetics 2023,10, 69.
  2. Ajayi I.I, Fatoki T.H., Alonge A.S., Balogun T.C., Nwagwe O.R., Moge G.M., and Shityakov S. (2024). In Silico ADME, Molecular Targets, Docking and Molecular Dynamics Simulation of Key Phytoconstituents of Lobelia inflata. Journal of Computational Biophysics and Chemistry, doi: 10.1142/S2737416524500480.
  3. Fatoki T.H., Ajiboye B.O., Alonge A.S., Ajayi I.I., Famusiwa C.D., Ibraheem O., BalogunC., Odesanmi O.E., Oke P.O., Iriti M., and Ahmad S.F. (2026). In Silico ADMET and Molecular Simulation Studies of Pharmacological Activities of Phytoconstituents of Ackee (Blighia sapida K.D. Koenig). Network Modeling Analysis in Health Informatics and Bioinformatics. p1-16. https://doi.org/10.1007/s13721-025-00727-7

Single Compound Characterization by holistic in silico approach

  1. Sanni D. M., Fatoki T. H., Kolawole A. O., & Akinmoladun A. C (2017). Xeronine Structure and Function: Comparative Mastery of its Mystery. In Silico Pharmacology, 5(8):1-7. DOI 10.1007/s40203-017-0028-y
  2. Fatoki T.H, Sanni D.M, Momodu D.U, Ugboko H.U, Adeseko C.J & Faleye B.C (2018). Evaluation of Empirical Functions and Fate of Isomaltose. Journal of Applied Life Sciences International. 16(2):1-10. DOI: 10.9734/JALSI/2018/39370
  3. Fatoki, T. H., Balogun, T. C., Ojewuyi, A. E., Omole, A. C., Olukayode, O. V., Adewumi, A. P., Umesi, A. J., Ijeoma, N. P., Apooyin, A. E., Chinedu, C. P., Idowu, I. E., & Isah, M. J. (2024). In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin. BMC pharmacology & toxicology, 25(1), 79. DOI: 10.1186/s40360-024-00804-z

In vivo – In silico  research portfolios

  1. Famusiwa, C. D., Josiah, S. S., Saliu, I. O., Fatoki, T. H., Umar, H. I., & Akinmoladun, A. C. (2024). Taxifolin alleviate metabolic and neurochemical alterations in the hippocampus and cortex of rats with rotenone-induced toxicity: In vivo and in silico insight. Pharmacological Research – Modern Chinese Medicine, 11, Article 100439. https://doi.org/10.1016/j.prmcm.2024.100439
  2. AjiboyeO., Famusiwa C.D., Nifemi D.M., Ayodele B.M., Akinlolu O.S., Fatoki T.H., Ezzat A.O., Al-Lohedan H.A., Gupta A., and Oyinloye B.E. (2024). Nephroprotective Effect of Hibiscus Sabdariffa Leaf Flavonoid Extracts via KIM-1 and TGF-1β Signaling Pathways in Streptozotocin-Induced Rats. ACS Omega Article ASAP, 2024. DOI: 10.1021/acsomega.4c00254
  3. Nwagwe, O.R., Adefegha, S.A., Oboh, G., Adewale, I.O. & Fatoki, T.H. (2024). In Vitro and In Silico Profiling of Phenolics in Pentaclethra macrophylla Leaf Extract on Key Proteins Linked to Erectile Dysfunction. Acta Medica Bulgarica, 2024, Sciendo, vol. 51 no. s2, pp. 35-46. https://doi.org/10.2478/amb-2024-0051.
  4. Akinyelu, J., Adeoye, A. O., Chukwuma, C. I., Fatoki, T. H., Adewumi, O. K., Odoh, I. M., Ekun, G. R., & Adeleke, A. S. (2025). Hepato-renal protection by ferulic acid in a type 2 diabetic rat model: In vivo and in silico insights into carbohydrate metabolism, REDOX balance, and inflammation modulation. BioTechnologia, 106(3), 1–17. https://doi.org/10.5114/bta/207911

Diseases based research portfolio

  1. Ugboko H.U, Oranusi S.U., Nwinyi O.C, Fatoki T.H., Akinduti P.A. & Enibukun J.M. (2019). In Silico Screening and Analyses of Broad-Spectrum Molecular Targets and Lead Compounds for Diarrhoea Therapy. Bioinformatics and Biology Insight, 13:1-11. DOI: 10.1177/1177932219884297.
  2. Fatoki T.H., Ibraheem O., Ogunyemi I.O., Akinmoladun AC., Ugboko HU, Adeseko C.A., Awofisayo OA, Olusegun SJ, and Enibukun J.M. (2021). Network Analysis, Sequence and Structure Dynamics of Key Proteins of Coronavirus and Human Host, and Molecular Docking of Selected Phytochemicals of Nine Medicinal Plants. Journal of Biomolecular Structures and Dynamics. 39(16): 6195-6217. DOI: 10.1080/07391102.2020.1794971.
  3. Fatoki T.H., Akinyelu J., Adetuyi O.Y., Jeje T.O., Nebo U., Fatoki J.M., and Kupolati T.M., (2021). Susceptibility of spike glycoprotein and RNA-dependent RNA polymerase of SARS-CoV-2 to mutation: in silico structural dynamics study. Medical Journal of Cell Biology, 148-152. DOI: 10.2478/acb-2021-0020
  4. Fatoki T., Chukwuejim S., Ibraheem O., Oke C., Ejimadu B., Olaoye I., Oyegbenro O., Salami T., Basorun R., Oluwadare O., Salawudeen Y., (2022). Harmine and 7,8-dihydroxyflavone synergistically suitable for amyotrophic lateral sclerosis management: An insilico Research Results in Pharmacology, 8(3):49-61. DOI 10.3897/rrpharmacology.8.83332.

In silico Environmental Toxicology

  1. Ibraheem O, Fatoki T. H., Enibukun J. M., Faleye B. C. & Momodu D. M. (2019). In Silico Toxicological Analyses of Selected Dumpsite Contaminants on Human Health. Nova Biotechnologica et Chimica. 18(2):144-153. DOI: 10.2478/nbec-2019-0017
  2. Momodu DU, Fatoki TH, Alebiosu OS, Ojo DE, Akinlolu OS, Oyebanji AO. In Silico Toxicological Analysis of Active Compounds Present in Selected Pesticides Sold in South-West Nigeria. Jurnal Kesehatan Lingkungan. 2024;16(3):200-212. https://doi.org/10.20473/jkl.v16i3.2024.200-212

Functional genomics to drug discovery

  1. Ajiboye, B. O., Fatoki, T. H., Akinola, O. G., Ajeigbe, K. O., Bamisaye, A. F., Domínguez-Martín, E. M., Rijo, P., & Oyinloye, B. E. (2024). In silico exploration of anti-prostate cancer compounds from differential expressed genes. BMC urology, 24(1), 138. DOI: 10.1186/s12894-024-01521-9
  2. Fatoki T.H., Akereja A.K., Akinyelu J., Balogun T.C., Ogunleye S.O., Oyebiyi O.R., Akerele B.O., and Jamiyu A. Saliu J.A. (2026). In silico Discovery of Small-Molecule Modulators of Differentially Expressed Genes Associated with Reduced Ataxin-2 Levels in an RTN4R Knockdown Model of Amyotrophic Lateral Sclerosis. Frontiers in System Biology (Under Review Revision).

Peptides research portfolio

  1. Fatoki T.H, Ibraheem O, Abolaji A. O. and Sanni D. M. (2020). In Silico Study of Anticarcinogenic Potential of Selenoprotein BthD from Drosophila melanogaster Identify Anticancer Peptide CRSUR from the Conserved Region. Nova Biotechnologica et Chimica. 19(1): 37-51. DOI 10.36547/nbc.v19i1.576.
  2. Fatoki T.H., Chukwuejim S., Udenigwe C.C., and Rotimi E. Aluko RE., (2023). In silico exploration of metabolically active peptides as potential therapeutic agents against amyotrophic lateral sclerosis. International Journal of Molecular Sciences, 24(6): 5828. https://doi.org/10.3390/ijms24065828
  3. Obeme-Nmom J.I., Abioye R.O, Fatoki T.H., and Chibuike C. Udenigwe C.C., (2023). Biomolecular interactions and inhibition kinetics of human soluble epoxide hydrolase by tetrapeptide YMSV. Journal of Food Bioactives, 1-10.
  4. Ezema M.D., Fatoki T.H., Ogunrinola S., and Udenigwe C.C. (2025). In silico Assessment of Self-assembly and Bioactivity Profiles of Peptides from Lentil Protein. Songklanakarin J. Sci. Technol. 47 (2), 102-112.
  5. Chukwuejim, Fatoki T.H., and Aluko R.E. (2026). In silico rational investigation of C-terminal arginine-containing white Lupin (Lupinus albus) protein-derived peptides as arginase inhibitors. Food Chemistry: Molecular Sciences, 12:100419. https://doi.org/10.1016/j.fochms.2026.100419.

Protein Structural biology/ Enzymology

  1. Fatoki T. H. & Sanni D. M. (2019). Physicochemical Properties, Kinetics and Thermodynamic Studies of Polyphenol Oxidase from Sorghum (Sorghum bicolor (L) Moench) for Potential Use in Industry. Nova Biotechnologica et Chimica. 18(2):102-114. DOI: 10.2478/nbec-2019-0013.
  2. Fatoki T. H. (2023). Effect of pH on structural dynamics of HMG-CoA reductase and binding affinity to β-sitosterol. Journal of biomolecular structure & dynamics, 41(10), 4398–4404. DOI: 10.1080/07391102.2022.2067240.
  3. Fatoki T.H. (2023). Human adenovirus DNA polymerase is evolutionarily and functionally associated with human telomerase reverse transcriptase based on in silico molecular characterization that implicate abacavir and zidovudine. Bioinform. 3:1123307. doi: 10.3389/fbinf.2023.1123307

Physiological based pharmacokinetic modeling

  1. Fatoki, T. H., Balogun, T. C., Ojewuyi, A. E., Omole, A. C., Olukayode, O. V., Adewumi, A. P., Umesi, A. J., Ijeoma, N. P., Apooyin, A. E., Chinedu, C. P., Idowu, I. E., & Isah, M. J. (2024). In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin. BMC pharmacology & toxicology, 25(1), 79. DOI: 10.1186/s40360-024-00804-z

Forensic Science

  1. Fatoki T.H (2020). In Silico Investigation of Luminol, Its Analogues and Mechanism of Chemiluminescence for Blood Identification Beyond Forensics. Current Chemical Biology, 14:1-10. DOI: 10.2174/2212796814999200801020729.

Space Biotechnology

  1. Oluwafemi F.A., Ibraheem O., Fatoki T.H., (2020). Clinostat Microgravity Impact on Root Morphology of Selected Nutritional and Economic Crops. Plant Cell Biotechnology and Molecular Biology 21(43&44):92-104.

Biomarketing

  1. Fatoki T.H., (2021). Biomarketing: Understanding Brand Perception through Biological Process, and User-friendly Materials and Platforms. Scientific Bulletin, 1(51):32-38