About (click to open/close)
Dr. Oludare Michael Ogunyemi is an early-career researcher and lecturer in the Department of Biochemistry, College of Medicine, University of Ibadan, Nigeria. He obtained his PhD in Biochemistry from the University of Ibadan in 2023, following an MSc in Biochemistry from the same institution and a BSc (Hons) in Biochemistry from the University of Ado Ekiti.
His research focuses on the bioprospection of novel nutraceuticals and drug candidates, with particular emphasis on metabolic, neurodegenerative, and infectious diseases. Dr. Ogunyemi integrates experimental and computational approaches, including enzyme inhibition assays, artificial intelligence and machine learning, cheminformatics, molecular modeling, structural biology, molecular dynamics simulations, network pharmacology, and multi-omics data analysis. His interdisciplinary work aims to accelerate the discovery of bioactive compounds, especially from African natural products.
Dr. Ogunyemi has published extensively in peer-reviewed journals, contributing to the understanding of antidiabetic, neuroprotective, and antiviral phytochemicals. He has received several prestigious grants and fellowships, including awards from the African-German Network of Excellence in Science (AGNES) and the Thomas Bassir Biomedical Foundation (TBBF) Seed Grant.
He is also an active member of the Biostruct Africa Network, where he contributes to advancing structural biology and computational drug discovery capacity across the continent. Through research, mentorship, and training initiatives, Dr. Ogunyemi is committed to strengthening scientific innovation and collaborative networks in Africa.
Selected publications (click to open/close)
1485676
{1485676:FIF596IZ},{1485676:E5PQYU3P},{1485676:Z2IN7SGV},{1485676:EXAWAXB9},{1485676:UX4QB8EW}
1
modern-language-association
50
date
desc
1
1217
https://biophysicsworkshop.co.za/wp-content/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22E5PQYU3P%22%2C%22library%22%3A%7B%22id%22%3A1485676%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Ogunyemi%20et%20al.%22%2C%22parsedDate%22%3A%222026-02-25%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%202%3B%20padding-left%3A%201em%3B%20text-indent%3A-1em%3B%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%26gt%3BOgunyemi%2C%20Oludare%20M.%2C%20et%20al.%20%26%23x201C%3BRandom%20Forest-Based%20QSAR%20and%20Molecular%20Dynamics%20Insights%20into%20Steroidal%20Pregnanes%20as%2011%26%23x3B2%3B-Hydroxysteroid%20Dehydrogenase%20Type%201%20Modulators%20for%20Type%202%20Diabetes.%26%23x201D%3B%20%26lt%3Bi%26gt%3BComputational%20Biology%20and%20Chemistry%26lt%3B%5C%2Fi%26gt%3B%2C%20vol.%20123%2C%20Feb.%202026%2C%20p.%20108983.%20%26lt%3Bi%26gt%3BPubMed%26lt%3B%5C%2Fi%26gt%3B%2C%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.compbiolchem.2026.108983%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.compbiolchem.2026.108983%26lt%3B%5C%2Fa%26gt%3B.%20%26lt%3Ba%20title%3D%26%23039%3BCite%20in%20RIS%20Format%26%23039%3B%20class%3D%26%23039%3Bzp-CiteRIS%26%23039%3B%20data-zp-cite%3D%26%23039%3Bapi_user_id%3D1485676%26amp%3Bitem_key%3DE5PQYU3P%26%23039%3B%20href%3D%26%23039%3Bjavascript%3Avoid%280%29%3B%26%23039%3B%26gt%3BCite%26lt%3B%5C%2Fa%26gt%3B%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Random%20forest-based%20QSAR%20and%20molecular%20dynamics%20insights%20into%20steroidal%20pregnanes%20as%2011%5Cu03b2-hydroxysteroid%20dehydrogenase%20type%201%20modulators%20for%20type%202%20diabetes%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oludare%20M.%22%2C%22lastName%22%3A%22Ogunyemi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gideon%20A.%22%2C%22lastName%22%3A%22Gyebi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oladimeji%20S.%22%2C%22lastName%22%3A%22Macaulay%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Babatunde%20A.%22%2C%22lastName%22%3A%22Olabuntu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Charles%20O.%22%2C%22lastName%22%3A%22Olaiya%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Saheed%22%2C%22lastName%22%3A%22Sabiu%22%7D%5D%2C%22abstractNote%22%3A%22The%20enzyme%2011%5Cu03b2-hydroxysteroid%20dehydrogenase%20type%201%20%2811%5Cu03b2-HSD1%29%20is%20a%20validated%20therapeutic%20target%20for%20type%202%20diabetes%20mellitus%20due%20to%20its%20role%20in%20local%20regeneration%20of%20active%20glucocorticoids.%20Current%20inhibitors%20are%20often%20limited%20by%20their%20constrained%20chemical%20diversity%2C%20moderate%20potency%2C%20and%20off-target%20effects.%20The%20therapeutic%20potential%20of%20steroidal%20pregnanes%20in%20diabetes%20and%20metabolic%20disorders%20is%20widely%20reported%3B%20however%2C%20their%20molecular%20targets%2C%20particularly%20in%20glucocorticoid%20signaling%2C%20remain%20poorly%20understood.%20This%20study%20explored%20the%20interactions%20of%20a%20curated%20library%20of%20steroidal%20pregnanes%20with%2011%5Cu03b2-HSD1%20using%20integrated%20Machine%20Learning%20%28ML%29-based%20QSAR%2C%20molecular%20docking%2C%20100%5Cu202fns%20Molecular%20Dynamics%20%28MD%29%20simulations%2C%20and%20MM-GBSA%20binding%20free%20energy%20calculations.%20Initial%20exploratory%20chemical%20space%20analysis%20of%20the%20IC50%20bioactivity%20dataset%20revealed%20that%20hydrogen%20donors%2C%20molecular%20weight%2C%20and%20lipophilicity%20may%20contribute%20to%20the%20bioactivity%20of%2011%5Cu03b2-HSD1%20inhibitors.%20Evaluation%20of%2042%5Cu202fML%20algorithms%20based%20on%20performance%20metrics%20revealed%20Random%20Forest%20Regressor%20%28RFR%29%20as%20a%20top%20model%20for%20bioactivity%20predictions.%20Molecular%20docking%20simulation%20of%20the%20top%20RFR-predicted%20compounds%20%28pIC50%20%5Cu2265%206.0%20and%20pKi%20%5Cu2265%207.8%29%20with%20the%20active%20site%20of%2011%5Cu03b2-HSD1%20identified%20three%20compounds%20%28pregnane-3%2C%2020-diol%20disulphate%20%28P1%29%2C%2020-Piperidin-2-yl-5%5Cu03b1-pregnan-3%5Cu03b2%2C20-diol%20%28P2%29%2C%20and%2012%2C20-di-O-benzoyl-pregnane-3%5Cu03b2%2C12%5Cu03b2%2C14%5Cu03b2%2C20-tetraol%20%28P3%29%29.%20While%20the%20reference%20carbenoxolone%20primarily%20involved%20peripheral%20polar%20contacts%20to%20stabilize%20its%20orientation%2C%20the%20pregnane%20scaffolds%20demonstrated%20deeper%20insertion%20into%20the%20hydrophobic%20catalytic%20cavity%20of%2011%5Cu03b2-HSD1%2C%20resulting%20in%20enhanced%20shape%20complementarity%20and%20van%20der%20Waals%20packing.%20The%20thermodynamic%20parameters%20computed%20from%20the%20MD%20simulation%20trajectories%20revealed%20both%20the%20structural%20stability%20and%20intrinsic%20conformational%20flexibility%20of%20the%2011%5Cu03b2-HSD1-pregnane%20complexes.%20Moreover%2C%20the%20lower%20MM-GBSA%20binding%20energies%20of%20P1%20%28-43.58%5Cu202fkcal%5C%2Fmol%29%20and%20P3%20%28-44.95%5Cu202fkcal%5C%2Fmol%29%20as%20compared%20with%20the%20reference%20carbenoxolone%20%28-24.19%5Cu202fkcal%5C%2Fmol%29%20indicate%20high%20binding%20affinity%20and%20validate%20the%20docking%20scores%20of%20the%20hits.%20Additionally%2C%20the%20leads%20exhibited%20favorable%20physicochemical%20and%20pharmacokinetic%20profiles.%20Overall%2C%20our%20findings%20provide%20mechanistic%20insights%20into%20ligand%20binding%20and%20highlight%20key%20structural%20features%20that%20may%20account%20for%2011%5Cu03b2-HSD1%20modulation%20by%20steroidal%20pregnanes%2C%20offering%20a%20framework%20for%20the%20rational%20design%20of%20pregnane-derived%20therapeutics.%22%2C%22date%22%3A%222026-02-25%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.compbiolchem.2026.108983%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22%22%2C%22PMID%22%3A%2241775123%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221476-928X%22%2C%22language%22%3A%22eng%22%2C%22collections%22%3A%5B%22EENXQ3XN%22%5D%2C%22dateModified%22%3A%222026-04-19T21%3A28%3A24Z%22%7D%7D%2C%7B%22key%22%3A%22Z2IN7SGV%22%2C%22library%22%3A%7B%22id%22%3A1485676%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Chimezie%20et%20al.%22%2C%22parsedDate%22%3A%222026%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%202%3B%20padding-left%3A%201em%3B%20text-indent%3A-1em%3B%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%26gt%3BChimezie%2C%20Joseph%2C%20et%20al.%20%26%23x201C%3BBromelain%20Mitigates%20Monosodium%20Glutamate-Induced%20Neurobehavioral%20Impairment%20in%20Mice%20by%20Modulating%20AChE-MAO-GAD%20and%20Oxido-Inflammatory%20Pathways%3A%20Experimental%20and%20Computational%20Insights.%26%23x201D%3B%20%26lt%3Bi%26gt%3BNeurotoxicology%20and%20Teratology%26lt%3B%5C%2Fi%26gt%3B%2C%20vol.%20114%2C%202026%2C%20p.%20107586.%20%26lt%3Bi%26gt%3BPubMed%26lt%3B%5C%2Fi%26gt%3B%2C%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.ntt.2026.107586%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.ntt.2026.107586%26lt%3B%5C%2Fa%26gt%3B.%20%26lt%3Ba%20title%3D%26%23039%3BCite%20in%20RIS%20Format%26%23039%3B%20class%3D%26%23039%3Bzp-CiteRIS%26%23039%3B%20data-zp-cite%3D%26%23039%3Bapi_user_id%3D1485676%26amp%3Bitem_key%3DZ2IN7SGV%26%23039%3B%20href%3D%26%23039%3Bjavascript%3Avoid%280%29%3B%26%23039%3B%26gt%3BCite%26lt%3B%5C%2Fa%26gt%3B%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Bromelain%20mitigates%20monosodium%20glutamate-induced%20neurobehavioral%20impairment%20in%20mice%20by%20modulating%20AChE-MAO-GAD%20and%20oxido-inflammatory%20pathways%3A%20Experimental%20and%20computational%20insights%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Joseph%22%2C%22lastName%22%3A%22Chimezie%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Noah%20A.%22%2C%22lastName%22%3A%22Omeiza%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oludare%20M.%22%2C%22lastName%22%3A%22Ogunyemi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abayomi%20M.%22%2C%22lastName%22%3A%22Ajayi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jude%20I.%22%2C%22lastName%22%3A%22Abeje%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nafisat%20O.%22%2C%22lastName%22%3A%22Abdullahi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Grace%20O.%22%2C%22lastName%22%3A%22Isehunwa%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Solomon%22%2C%22lastName%22%3A%22Owumi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Temitope%20G.%22%2C%22lastName%22%3A%22Adedeji%22%7D%5D%2C%22abstractNote%22%3A%22Excessive%20exposure%20to%20monosodium%20glutamate%20%28MSG%29%20induces%20glutamate-mediated%20excitotoxicity%2C%20oxidative%20stress%2C%20and%20neuroinflammation%2C%20culminating%20in%20neurobehavioral%20impairments.%20Bromelain%2C%20a%20cysteine%20protease%20derived%20from%20Ananas%20comosus%2C%20exhibits%20potent%20antioxidative%20and%20anti-inflammatory%20properties%3B%20however%2C%20its%20potential%20to%20attenuate%20excitotoxic%20neuronal%20injury%20remains%20insufficiently%20characterized.%20This%20study%20investigated%20the%20neuroprotective%20effects%20of%20bromelain%20against%20MSG-induced%20neurotoxicity%20through%20integrated%20behavioral%2C%20biochemical%2C%20histological%2C%20and%20computational%20analyses.%20Male%20Swiss%20mice%20%287-8%5Cu00a0weeks%29%20received%20MSG%20%284%5Cu00a0g%5C%2Fkg%2C%20i.p.%29%20to%20induce%20excitotoxicity%20and%20were%20subsequently%20treated%20orally%20with%20bromelain%20%2850%20or%20100%5Cu00a0mg%5C%2Fkg%29%20or%20fluoxetine%20%281%5Cu00a0mg%5C%2Fkg%29%20for%2021%5Cu00a0days.%20Behavioral%20tests%20assessed%20locomotor%2C%20cognitive%2C%20and%20affective%20functions%2C%20while%20biochemical%20and%20histological%20analyses%20evaluated%20oxidative%20stress%2C%20neuroinflammatory%20markers%2C%20and%20neurotransmitter-modulating%20enzyme%20activities.%20In%20silico%20AlphaFold3%20modeling%20and%20protein-protein%20docking%20were%20employed%20to%20elucidate%20bromelain%26%23039%3Bs%20interactions%20with%20acetylcholinesterase%20%28AChE%29%2C%20monoamine%20oxidase-B%20%28MAO-B%29%2C%20and%20glutamate%20decarboxylase%20%28GAD%29.%20Bromelain%20treatment%20significantly%20ameliorated%20MSG-induced%20behavioral%20deficits%2C%20restored%20cortical%20and%20hippocampal%20redox%20balance%2C%20suppressed%20pro-inflammatory%20cytokines%2C%20and%20preserved%20neuronal%20cytoarchitecture.%20It%20normalized%20neurotransmitter%20metabolism%20by%20inhibiting%20AChE%20and%20MAO-B%20activities%20while%20enhancing%20GAD%20function.%20AlphaFold3%20modeling%20revealed%20a%20compact%2C%20high-confidence%20bromelain%20conformation%20%28pLDDT%20%26gt%3B90%29%20with%20strong%20predicted%20binding%20affinities%20to%20catalytically%20active%20residues%20of%20AChE%2C%20MAO-B%2C%20and%20GAD%2C%20supporting%20its%20multi-target%20neuromodulatory%20role.%20Altogether%2C%20these%20findings%20provide%20the%20first%20integrated%20experimental%20and%20computational%20evidence%20that%20bromelain%20confers%20neuroprotection%20by%20regulating%20redox%20homeostasis%2C%20inflammation%2C%20and%20neurotransmitter%20signaling%2C%20highlighting%20its%20promise%20as%20a%20nutraceutical%20candidate%20for%20mitigating%20glutamate-mediated%20neurodegenerative%20disorders.%22%2C%22date%22%3A%222026%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.ntt.2026.107586%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22%22%2C%22PMID%22%3A%2241679609%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221872-9738%22%2C%22language%22%3A%22eng%22%2C%22collections%22%3A%5B%22EENXQ3XN%22%5D%2C%22dateModified%22%3A%222026-04-19T21%3A28%3A05Z%22%7D%7D%2C%7B%22key%22%3A%22EXAWAXB9%22%2C%22library%22%3A%7B%22id%22%3A1485676%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Agunloye%20et%20al.%22%2C%22parsedDate%22%3A%222025-07-25%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%202%3B%20padding-left%3A%201em%3B%20text-indent%3A-1em%3B%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%26gt%3BAgunloye%2C%20Mary%20Olaoluwa%2C%20et%20al.%20%26%23x201C%3BPhytochemical%20Characterization%20of%20Ethanolic%20and%20Ethyl%20Acetate%20Extracts%20of%20Avocado%20Persea%20Americana%20Leaves%20by%20FT-IR%20and%20GC-MS%20Reveals%20Potential%20Bioactive%20Compounds.%26%23x201D%3B%20%26lt%3Bi%26gt%3BScientific%20Reports%26lt%3B%5C%2Fi%26gt%3B%2C%20vol.%2015%2C%20no.%201%2C%20July%202025%2C%20p.%2027035.%20%26lt%3Bi%26gt%3Bwww.nature.com%26lt%3B%5C%2Fi%26gt%3B%2C%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41598-025-12150-z%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41598-025-12150-z%26lt%3B%5C%2Fa%26gt%3B.%20%26lt%3Ba%20title%3D%26%23039%3BCite%20in%20RIS%20Format%26%23039%3B%20class%3D%26%23039%3Bzp-CiteRIS%26%23039%3B%20data-zp-cite%3D%26%23039%3Bapi_user_id%3D1485676%26amp%3Bitem_key%3DEXAWAXB9%26%23039%3B%20href%3D%26%23039%3Bjavascript%3Avoid%280%29%3B%26%23039%3B%26gt%3BCite%26lt%3B%5C%2Fa%26gt%3B%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Phytochemical%20characterization%20of%20ethanolic%20and%20ethyl%20acetate%20extracts%20of%20avocado%20Persea%20americana%20leaves%20by%20FT-IR%20and%20GC-MS%20reveals%20potential%20bioactive%20compounds%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mary%20Olaoluwa%22%2C%22lastName%22%3A%22Agunloye%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniel%20U.%22%2C%22lastName%22%3A%22Owu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olufunke%22%2C%22lastName%22%3A%22Onaadepo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Felix%20Nnaemeka%22%2C%22lastName%22%3A%22Ugwu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oludare%20Michael%22%2C%22lastName%22%3A%22Ogunyemi%22%7D%5D%2C%22abstractNote%22%3A%22Persea%20americana%20%28avocado%29%20is%20widely%20recognized%20for%20its%20nutritional%20and%20therapeutic%20value%3B%20however%2C%20its%20leaves%2C%20abundant%20and%20often%20discarded%2C%20remain%20underexplored.%20With%20growing%20interest%20in%20plant-derived%20bioactives%2C%20comprehensive%20phytochemical%20profiling%20of%20avocado%20leaves%20is%20essential%20to%20validate%20their%20pharmacological%20and%20nutraceutical%20potential.%20Fresh%20leaves%20of%20P.%20americana%20collected%20in%20Uganda%20were%20shade-dried%20and%20extracted%20by%20cold%20maceration%20using%20ethanol%20and%20ethyl%20acetate.%20Phytochemical%20characterization%20was%20conducted%20using%20Fourier-transform%20infrared%20spectroscopy%20%28FT-IR%29%20to%20identify%20functional%20groups%20and%20gas%20chromatography-mass%20spectrometry%20%28GC-MS%29%20to%20detect%20bioactive%20constituents.%20Extraction%20conditions%20and%20analytical%20parameters%20were%20optimized%20for%20reproducibility.%20FT-IR%20spectra%20revealed%20functional%20groups%20characteristic%20of%20phenolics%2C%20flavonoids%2C%20terpenoids%2C%20and%20esters%2C%20including%20hydroxyl%20%28%5Cu2013OH%29%2C%20carbonyl%20%28C%3DO%29%2C%20alkenes%20%28C%3DC%29%2C%20aromatic%20%28C%5Cu2013H%29%2C%20methylene%20%28C%5Cu2013H%5Cu2082%29%2C%20methyl%20%28C%5Cu2013H%5Cu2083%29%2C%20and%20esters%20%28C%5Cu2013O%29.%20GC-MS%20showed%20distinct%20solvent-dependent%20profiles%3A%20the%20ethanolic%20extract%20%28PA-ETH%29%20contained%20major%20compounds%20such%20as%2013-Octadecenal%20%2835.90%25%29%2C%20Hexadecanoic%20acid%2C%20methyl%20ester%20%2810.50%25%29%2C%20and%20linoleic%20acid%20ethyl%20ester%20%287.02%25%29%2C%20noted%20for%20antioxidant%20and%20cardioprotective%20properties.%20The%20ethyl%20acetate%20extract%20%28PA-ETHYL%29%20exhibited%20higher%20compound%20diversity%2C%20including%209%2C12-Octadecadienoic%20acid%20%28Z%2CZ%29-%20%281.12%25%29%2C%202%2C6%2C10-Dodecatrien-1-ol%2C%203%2C7%2C11-trimethyl-%2C%20%28Z%2CE%29-%20%2812.31%25%29%2C%20and%20Caryophyllene%20oxide%20%281.48%25%29%2C%20linked%20to%20anti-inflammatory%2C%20Hypocholesterolemic%2C%20and%20anticancer%20activities.%20Notably%2C%20some%20compounds%20with%20no%20previously%20reported%20pharmacological%20activity%20may%20represent%20novel%20bioactives.%20Solvent%20polarity%20significantly%20influenced%20phytochemical%20composition%2C%20with%20ethanol%20favoring%20polar%20antioxidants%20and%20ethyl%20acetate%20enhancing%20extraction%20of%20non-polar%20bioactives.%20This%20study%20highlights%20the%20therapeutic%20promise%20of%20P.%20americana%20leaves%20and%20establishes%20a%20robust%20chemical%20foundation%20for%20future%20bioactivity-guided%20isolation%2C%20pharmacological%20validation%2C%20and%20natural%20product%20drug%20discovery.%22%2C%22date%22%3A%222025-07-25%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1038%5C%2Fs41598-025-12150-z%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fwww.nature.com%5C%2Farticles%5C%2Fs41598-025-12150-z%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222045-2322%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%22EENXQ3XN%22%5D%2C%22dateModified%22%3A%222026-04-19T21%3A26%3A48Z%22%7D%7D%2C%7B%22key%22%3A%22UX4QB8EW%22%2C%22library%22%3A%7B%22id%22%3A1485676%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Owumi%20et%20al.%22%2C%22parsedDate%22%3A%222025-07-15%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%202%3B%20padding-left%3A%201em%3B%20text-indent%3A-1em%3B%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%26gt%3BOwumi%2C%20Solomon%20E.%2C%20et%20al.%20%26%23x201C%3BManganese%20Mitigates%20Atrazine-Induced%20Oxidative%20Stress%20and%20Hepatorenal%20Toxicity%3A%20Insights%20from%20Network%20Pharmacology%20and%20in%20Vivo%20Experimentation.%26%23x201D%3B%20%26lt%3Bi%26gt%3BBMC%20Pharmacology%20and%20Toxicology%26lt%3B%5C%2Fi%26gt%3B%2C%20vol.%2026%2C%20no.%201%2C%20July%202025%2C%20p.%20133.%20%26lt%3Bi%26gt%3BSpringer%20Link%26lt%3B%5C%2Fi%26gt%3B%2C%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1186%5C%2Fs40360-025-00966-4%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1186%5C%2Fs40360-025-00966-4%26lt%3B%5C%2Fa%26gt%3B.%20%26lt%3Ba%20title%3D%26%23039%3BCite%20in%20RIS%20Format%26%23039%3B%20class%3D%26%23039%3Bzp-CiteRIS%26%23039%3B%20data-zp-cite%3D%26%23039%3Bapi_user_id%3D1485676%26amp%3Bitem_key%3DUX4QB8EW%26%23039%3B%20href%3D%26%23039%3Bjavascript%3Avoid%280%29%3B%26%23039%3B%26gt%3BCite%26lt%3B%5C%2Fa%26gt%3B%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Manganese%20mitigates%20atrazine-induced%20oxidative%20stress%20and%20hepatorenal%20toxicity%3A%20insights%20from%20network%20pharmacology%20and%20in%20vivo%20experimentation%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Solomon%20E.%22%2C%22lastName%22%3A%22Owumi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tella%20T.%22%2C%22lastName%22%3A%22Adedayo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Joseph%22%2C%22lastName%22%3A%22Chimezie%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bayode%22%2C%22lastName%22%3A%22Oluwawibe%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Harieme%22%2C%22lastName%22%3A%22Agbarogie%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jesutosin%20O.%22%2C%22lastName%22%3A%22Babalola%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oludare%20M.%22%2C%22lastName%22%3A%22Ogunyemi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Uche%20O.%22%2C%22lastName%22%3A%22Arunsi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Moses%20T.%22%2C%22lastName%22%3A%22Otunla%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Chioma%20E.%22%2C%22lastName%22%3A%22Irozuru%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ahmad%22%2C%22lastName%22%3A%22Altayyar%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eziuche%20A.%22%2C%22lastName%22%3A%22Ugbogu%22%7D%5D%2C%22abstractNote%22%3A%22Network%20analysis%20has%20provided%20valuable%20insights%20into%20the%20mechanisms%20underlying%20the%20hepatoprotective%20effects%20of%20manganese%20%28Mn%29%20in%20rats%20subjected%20to%20atrazine%20%28ATZ%29%20intoxication.%20Key%20hub%20genes%2C%20including%20STAT3%2C%20PPARG%2C%20GSK3B%2C%20HIF1A%2C%20ESR1%2C%20START1%2C%20MTOR%2C%20PPARA%2C%20PARP1%2C%20and%20MMP2%2C%20were%20identified%20as%20being%20involved%20in%20oxidative%20stress%20response%2C%20signalling%20pathways%2C%20nuclear%20receptor%20activity%2C%20ligand-activated%20transcription%20factor%20activity%2C%20and%20the%20prolactin%20signalling%20pathway.%20This%20study%20also%20employed%20in%20vivo%20toxicology%20methods%20to%20elucidate%20the%20multifaceted%20mechanisms%20of%20Mn-mediated%20hepatoprotection.%20Male%20Wistar%20rats%20%28n%5Cu2009%3D%5Cu200930%2C%20%5Cu00b1%5Cu2009150%5Cu00a0g%29%20were%20randomly%20assigned%20into%20five%20groups%20and%20treated%20by%20gavage%20for%2028%20consecutive%20days%3A%20Control%20%28corn%20oil%29%2C%20ATZ%20alone%20%2810%5Cu00a0mg%5C%2Fkg%29%2C%20Mn%20alone%20%2810%5Cu00a0mg%5C%2Fkg%29%2C%20ATZ%5Cu2009%2B%5Cu2009Mn%20%282.5%5Cu00a0mg%5C%2Fkg%20each%29%2C%20and%20ATZ%5Cu2009%2B%5Cu2009Mn%20%2810%5Cu00a0mg%5C%2Fkg%20each%29.%20On%20day%2029%2C%20body%20weights%20were%20measured%2C%20and%20biochemical%20assessments%20were%20conducted%20to%20evaluate%20antioxidant%20enzyme%20profiles%2C%20inflammatory%20biomarkers%2C%20oxidative%20stress%20markers%2C%20and%20liver%20function.%20Treatment%20with%20ATZ%20significantly%20reduced%20%28p%5Cu2009%26lt%3B%5Cu20090.05%29%20body%20weight%20gain%20compared%20to%20the%20control%20group.%20Markers%20of%20liver%20and%20kidney%20dysfunction%20%28AST%2C%20ALT%2C%20ALP%2C%20LDH%2C%20GGT%2C%20creatinine%2C%20and%20urea%29%20were%20significantly%20elevated%20%28p%5Cu2009%26lt%3B%5Cu20090.05%29%20in%20the%20ATZ-treated%20rats.%20Exposure%20to%20ATZ%20also%20decreased%20%28p%5Cu2009%26lt%3B%5Cu20090.05%29%20in%20endogenous%20antioxidant%20defences%2C%20including%20superoxide%20dismutase%2C%20catalase%2C%20glutathione%20peroxidase%2C%20total%20sulfhydryl%2C%20reduced%20glutathione%2C%20and%20glutathione-S-transferase.%20Furthermore%2C%20administration%20of%20ATZ%20increased%20%28p%5Cu2009%26lt%3B%5Cu20090.05%29%20oxidative%20stress%20and%20inflammatory%20biomarkers%20%28xanthine%20oxidase%2C%20hydrogen%20peroxide%2C%20nitric%20oxide%2C%20myeloperoxidase%2C%20reactive%20oxygen%20and%20nitrogen%20species%2C%20and%20lipid%20peroxidation%29%2C%20as%20well%20as%20DNA%20fragmentation.%20Remarkably%2C%20Mn%20treatment%20%282.5%20and%2010%5Cu00a0mg%5C%2Fkg%29%20counteracted%20these%20alterations%2C%20mitigating%20oxidative%20stress%2C%20inflammation%2C%20and%20DNA%20damage%20induced%20by%20ATZ.%20Network%20toxicology%20findings%20corroborated%20these%20in%20vivo%20results%2C%20highlighting%20the%20ameliorative%20effects%20of%20Mn%20on%20ATZ-induced%20hepatorenal%20toxicity%20through%20diverse%20biochemical%20pathways.%20In%20conclusion%2C%20this%20study%20demonstrates%20that%20Mn%20exerts%20significant%20hepatoprotective%20effects%20against%20ATZ-induced%20toxicity%2C%20as%20evidenced%20by%20network%20pharmacology%20and%20experimental%20data%20insights.%20The%20findings%20suggest%20that%20Mn%20mitigates%20oxidative%20stress%2C%20inflammation%2C%20and%20hepatorenal%20damage%20through%20multiple%20molecular%20and%20biochemical%20mechanisms.%22%2C%22date%22%3A%222025-07-15%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1186%5C%2Fs40360-025-00966-4%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1186%5C%2Fs40360-025-00966-4%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222050-6511%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%22EENXQ3XN%22%5D%2C%22dateModified%22%3A%222026-04-19T21%3A26%3A27Z%22%7D%7D%2C%7B%22key%22%3A%22FIF596IZ%22%2C%22library%22%3A%7B%22id%22%3A1485676%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Ogunyemi%20et%20al.%22%2C%22parsedDate%22%3A%222025-06-23%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%202%3B%20padding-left%3A%201em%3B%20text-indent%3A-1em%3B%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%26gt%3BOgunyemi%2C%20Oludare%20M.%2C%20et%20al.%20%26%23x201C%3BMachine%20Learning-Based%20QSAR%20and%20Molecular%20Modeling%20Identify%20Promising%20PTP1B%20Modulators%20from%20Ocimum%20Gratissimum%20for%20Type%202%20Diabetes%20Therapy.%26%23x201D%3B%20%26lt%3Bi%26gt%3BMolecular%20Diversity%26lt%3B%5C%2Fi%26gt%3B%2C%20June%202025.%20%26lt%3Bi%26gt%3BPubMed%26lt%3B%5C%2Fi%26gt%3B%2C%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11030-025-11255-x%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11030-025-11255-x%26lt%3B%5C%2Fa%26gt%3B.%20%26lt%3Ba%20title%3D%26%23039%3BCite%20in%20RIS%20Format%26%23039%3B%20class%3D%26%23039%3Bzp-CiteRIS%26%23039%3B%20data-zp-cite%3D%26%23039%3Bapi_user_id%3D1485676%26amp%3Bitem_key%3DFIF596IZ%26%23039%3B%20href%3D%26%23039%3Bjavascript%3Avoid%280%29%3B%26%23039%3B%26gt%3BCite%26lt%3B%5C%2Fa%26gt%3B%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Machine%20learning-based%20QSAR%20and%20molecular%20modeling%20identify%20promising%20PTP1B%20modulators%20from%20Ocimum%20gratissimum%20for%20type%202%20diabetes%20therapy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oludare%20M.%22%2C%22lastName%22%3A%22Ogunyemi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Esther%20O.%22%2C%22lastName%22%3A%22Adeyeye%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oladimeji%20S.%22%2C%22lastName%22%3A%22Macaulay%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Babatunde%20A.%22%2C%22lastName%22%3A%22Olabuntu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22J.%22%2C%22lastName%22%3A%22Achem%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gideon%20A.%22%2C%22lastName%22%3A%22Gyebi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Charles%20O.%22%2C%22lastName%22%3A%22Olaiya%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Saheed%22%2C%22lastName%22%3A%22Sabiu%22%7D%5D%2C%22abstractNote%22%3A%22Protein%20tyrosine%20phosphatase%201B%20%28PTP1B%29%20is%20a%20key%20negative%20regulator%20of%20insulin%20signaling%20and%20a%20promising%20therapeutic%20target%20for%20the%20treatment%20of%20type%202%20diabetes%20mellitus.%20Ocimum%20gratissimum%20%28African%20basil%29%20has%20been%20traditionally%20used%20and%20reported%20to%20enhance%20insulin%20sensitivity%20and%20promote%20glucose%20uptake%2C%20however%2C%20the%20molecular%20basis%20and%20active%20constituents%20responsible%20for%20these%20biological%20activities%20remain%20poorly%20characterized.%20The%20study%20focused%20on%20bioprospecting%20O.%20gratissimum%20for%20PTP1B%20inhibitors%20through%20machine%20learning%20%28ML%29%20and%20molecular%20modeling.%20Predictive%20ML%20models%20were%20developed%20using%20a%20curated%20IC50%20bioactivity%20dataset%20of%20known%20PTP1B%20inhibitors%20from%20the%20ChEMBL%20database.%20Among%2042%20algorithms%20assessed%2C%20the%20Random%20Forest%20Regressor%20%28RFR%29%20exhibited%20the%20best%20performance%20and%20identified%2049%20compounds%20%28pIC50%5Cu2009%26gt%3B%5Cu20095%29%20out%20of%20156-screened%20phytochemicals.%20Molecular%20docking%20and%20100-ns%20molecular%20dynamics%20%28MD%29%20simulations%20revealed%20luteolin%2C%20isovitexin%2C%20and%20morin%20as%20top%20binders%2C%20forming%20stable%20hydrogen%20bonds%20and%20hydrophobic%20interactions%20with%20key%20catalytic%20residues%20%28CYS215%20and%20ARG221%29%20of%20PTP1B.%20Structural%20dynamics%20analysis%20further%20revealed%20the%20stability%20and%20conformational%20flexibility%20of%20the%20flavonoid-PTP1B%20complexes%2C%20while%20Molecular%20Mechanics-Poisson-Boltzmann%20Surface%20Area%20%28MM-PBSA%29%20binding%20free%20energy%20calculations%20supported%20their%20strong%20and%20favorable%20binding%20affinities%20in%20a%20dynamic%20environment.%20Overall%2C%20these%20findings%20suggest%20that%20luteolin%2C%20isovitexin%2C%20and%20morin%20may%20serve%20as%20potent%2C%20non-covalent%20PTP1B%20inhibitors%2C%20offering%20mechanistic%20insight%20into%20the%20insulin-sensitizing%20potential%20of%20O.%20gratissimum%20and%20supporting%20its%20ethnopharmacological%20use%20in%20diabetes%20management.%20Further%20experimental%20validation%20is%20recommended%20to%20explore%20and%20confirm%20their%20therapeutic%20relevance.%22%2C%22date%22%3A%222025-06-23%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs11030-025-11255-x%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22%22%2C%22PMID%22%3A%2240549293%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221573-501X%22%2C%22language%22%3A%22eng%22%2C%22collections%22%3A%5B%22EENXQ3XN%22%5D%2C%22dateModified%22%3A%222026-04-19T21%3A28%3A43Z%22%7D%7D%5D%7D
Ogunyemi, Oludare M., et al. “Random Forest-Based QSAR and Molecular Dynamics Insights into Steroidal Pregnanes as 11β-Hydroxysteroid Dehydrogenase Type 1 Modulators for Type 2 Diabetes.” Computational Biology and Chemistry, vol. 123, Feb. 2026, p. 108983. PubMed, https://doi.org/10.1016/j.compbiolchem.2026.108983. Cite
Chimezie, Joseph, et al. “Bromelain Mitigates Monosodium Glutamate-Induced Neurobehavioral Impairment in Mice by Modulating AChE-MAO-GAD and Oxido-Inflammatory Pathways: Experimental and Computational Insights.” Neurotoxicology and Teratology, vol. 114, 2026, p. 107586. PubMed, https://doi.org/10.1016/j.ntt.2026.107586. Cite
Agunloye, Mary Olaoluwa, et al. “Phytochemical Characterization of Ethanolic and Ethyl Acetate Extracts of Avocado Persea Americana Leaves by FT-IR and GC-MS Reveals Potential Bioactive Compounds.” Scientific Reports, vol. 15, no. 1, July 2025, p. 27035. www.nature.com, https://doi.org/10.1038/s41598-025-12150-z. Cite
Owumi, Solomon E., et al. “Manganese Mitigates Atrazine-Induced Oxidative Stress and Hepatorenal Toxicity: Insights from Network Pharmacology and in Vivo Experimentation.” BMC Pharmacology and Toxicology, vol. 26, no. 1, July 2025, p. 133. Springer Link, https://doi.org/10.1186/s40360-025-00966-4. Cite
Ogunyemi, Oludare M., et al. “Machine Learning-Based QSAR and Molecular Modeling Identify Promising PTP1B Modulators from Ocimum Gratissimum for Type 2 Diabetes Therapy.” Molecular Diversity, June 2025. PubMed, https://doi.org/10.1007/s11030-025-11255-x. Cite