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Nigeria

I am a computational chemist and also a data analyst. Expert in Molecular Dynamics, Electrochemistry, Photochemistry,

Profile Summary

I have published more than 60 research articles on computational chemistry and data analysis. I have background knowledge in many applications of computational chemistry in drug design, vaccine development, electrochemistry and photochemistry.

Subject Matter Expertise

• ☆ Electrochemistry
• ☆ Photochemistry
• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Image Processing
• ☆ Computer Simulation/Computational Modeling
• ☆ Predictive Modeling & Analytics
• ☆ Data Processing
• ☆ Data Exploration
• ☆ Data Visualization
• ☆ Big Data Analytics
• ☆ Data Collection
• ☆ Data Management
• ☆ Data Manipulation
• ☆ Machine Learning
• ☆ Data Mining
• ☆ Deep Learning
• ☆ Bioinformatics
• ☆ Structural Bioinformatics
• ☆ Data Storage
• ☆ Drug Discovery
• ☆ Drug Design
• ☆ Vaccine Development

Services

• Research

Research User Research, Feasibility Study, Scientific and Technical Research, Secondary Data Collection

Work Experience

Federal University Oye Ekiti

- Present

Computational chemist and data analyst

Federal University Oye Ekiti

July 2017 - Present

Education

PhD

University of Fort Hare

February 2012 - May 2014

PhD (Chemistry)

University of Fort Hare

February 2012 - May 2014

Certifications

• PhD Chemistry

  University of Fort Hare

  May 2014 - Present

Publications

JOURNAL ARTICLE

Joy Nkechinyere Adeniyi, Adebayo A. Adeniyi, Roshila Moodley, Manimbulu Nlooto, Mlungisi Ngcobo, Exnevia Gomo, Jeanet Conradie(2022). Unravelling the drugability of MSI2 RNA recognition motif (RRM) protein and the prediction of their effective antileukemia inhibitors from traditional herb concoctions . Journal of Biomolecular Structure and Dynamics. 40. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2516--2529. Informa {UK} Limited

Omotola M. Fayomi, Adebayo A. Adeniyi, R. Sha’Ato(2021). Analysis of the structural, spectroscopic, and molecular electrostatic potential (MESP) of (amino)carbonothionyl (nitro)benzamide derivatives . Phosphorus, Sulfur, and Silicon and the Related Elements. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--12. Informa {UK} Limited

Leah Maharaj and Victoria T. Adeleke and Abiodun J. Fatoba and Adebayo A. Adeniyi and Selaelo I. Tshilwane and Matthew A. Adeleke and Rajendra Maharaj and Moses Okpeku(2021). Immunoinformatics approach for multi-epitope vaccine design against P. falciparum malaria . Infection, Genetics and Evolution. 92. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 104875. Elsevier {BV}

Victoria T. Adeleke and Adebayo A. Adeniyi and Matthew A. Adeleke and Moses Okpeku and David Lokhat(2021). The design of multiepitope vaccines from plasmids of diarrheagenic Escherichia coli against diarrhoea infection: Immunoinformatics approach . Infection, Genetics and Evolution. 91. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 104803. Elsevier {BV}

Adebayo A. Adeniyi, Jeanet Conradie(2021). Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers . Structural Chemistry. Springer Science and Business Media {LLC}

Adebayo A. Adeniyi, Marilé Landman, Jeanet Conradie(2021). Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials . Journal of The Electrochemical Society. The Electrochemical Society

Adebayo A. Adeniyi, Jeanet Conradie, Ryohei Fukae, Miki Yoshimura, Katsuyoshi Nishinari, Olayide S. Lawal (2021). Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study . Journal of Molecular Structure.

Abiodun J. Fatoba and Leah Maharaj and Victoria T. Adeleke and Moses Okpeku and Adebayo A Adeniyi and Matthew A. Adeleke(2021). Immunoinformatics prediction of overlapping CD8+ T-cell, IFN-γ and IL-4 inducer CD4+ T-cell and linear B-cell epitopes based vaccines against COVID-19 (SARS-CoV-2) . Vaccine. 39. (7). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1111--1121. Elsevier {BV}

Fezile S.W. Potwana and Michael N. Pillay and Richard J. Staples and Adebayo A. Adeniyi and Parvesh Singh and Werner E. van Zyl(2021). Silver(I) bis(phosphanylamino)naphthalene complexes: Synthesis, structures and density functional theory (DFT) calculations . Inorganica Chimica Acta. 515. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 120041. Elsevier {BV}

Victoria T. Adeleke and Adebayo A. Adeniyi and David Lokhat(2021). Coagulation of organic pollutants by Moringa oleifera protein molecules: in silico approach . Environmental Science: Water Research & Technology. 7. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1453--1464. Royal Society of Chemistry ({RSC})

Adebayo A. Adeniyi and Paul-Franzl X. von Stein and Gurthwin W. Bosman and Christine M. Steenkamp and Trevor Chiweshe and Karel G. von Eschwege and Jeanet Conradie(2020). Probing ultrafast reaction mechanisms of photo-excited dithizone through transient absorption spectroscopy and computational CASSCF studies . Journal of the Optical Society of America B. 37. (11). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString A356. The Optical Society

Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo, Jeanet Conradie(2020). The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media . Journal of Molecular Modeling. 26. (11). Springer Science and Business Media {LLC}

Adebayo A. Adeniyi and Jeanet Conradie(2020). Cyclic Voltammetric and DFT Analysis of the Reduction of Manganese(III) Complexes with 2‐Hydroxybenzophenones . Electroanalysis. Wiley

Adebayo A. Adeniyi and Tankiso L. Ngake and Jeanet Conradie(2020). Cyclic Voltammetric Study of 2‐hydroxybenzophenone (HBP) Derivatives and the Correspondent Change in the Orbital Energy Levels in Different Solvents . Electroanalysis. Wiley

Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo, Jeanet Conradie(2020). The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media . Structural Chemistry. 31. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 861--875. Springer Science and Business Media {LLC}

AA Adeniyi, J Conradie(2020). Substituente en isomeriese effekte op die reduksieen oksidasiepotensiaal van tris(β-diketonato) mangaan(III) komplekse: DFT en MESP analises . Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 119--133. Medpharm Publications

Shalini, Jenny Legac, Adebayo A. Adeniyi, Prishani Kisten, Philip J. Rosenthal, Parvesh Singh, Vipan Kumar(2020). Functionalized Naphthalimide-4-aminoquinoline Conjugates as Promising Antiplasmodials, with Mechanistic Insights . ACS Medicinal Chemistry Letters. 11. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 154--161. American Chemical Society ({ACS})

Adebayo A. Adeniyi and Jeanet Conradie(2020). A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(β-diketonato)iron(III) complexes . Structural Chemistry. 31. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 215--232. Springer Science and Business Media {LLC}

Anu Rani, Sumit Kumar, Jenny Legac, Adebayo A Adeniyi, Paul Awolade, Parvesh Singh, Philip J Rosenthal, Vipan Kumar(2020). Design, synthesis, heme binding and density functional theory studies of isoindoline-dione-4-aminoquinolines as potential antiplasmodials . Future Medicinal Chemistry. 12. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 193--205. Future Science Ltd

Adebayo A. Adeniyi, Jeanet Conradie(2019). Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis . International Journal of Quantum Chemistry. 119. (24). Wiley

Adebayo A Adeniyi, Jeanet Conradie(2019). Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs . Future Medicinal Chemistry. 11. (15). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1907--1928. Future Science Ltd

Adebayo A. Adeniyi, Jeanet Conradie(2019). Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds . Journal of Molecular Modeling. 25. (3). Springer Science and Business Media {LLC}

Adebayo A. Adeniyi and Jeanet Conradie(2019). Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study . Electrochimica Acta. 297. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 947--960. Elsevier {BV}

Adebayo A. Adeniyi, Jeanet Conradie(2018). The stability, kinetics and inter-fragment electron communication of the tautomers of twelve selected β-diketone molecules: A computational study . Journal of Molecular Graphics and Modelling. 85. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 25--39. Elsevier {BV}

Yogesh Kumar, Preet Mohinder Singh Bedi, Prabhpreet Singh, Adebayo A. Adeniyi, Ashona Singh-Pillay, Parvesh Singh, Gaurav Bhargava(2018). [2+2] Cycloadditions of Sorbyl Tosylate with Imines/1-Azadienes: A One-Pot Domino Approach for α-Alkylidene-β-lactams and Their Computational Studies and Antimicrobial Evaluation . ChemistrySelect. 3. (32). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 9484--9492. Wiley

Adebayo A. Adeniyi, Peter A. Ajibade(2018). The Anticancer Activities of Some Nitrogen Donor Ligands Containing bis-Pyrazole, Bipyridine, and Phenanthroline Moiety Using Docking Methods . Bioinorganic Chemistry and Applications. 2018. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--12. Hindawi Limited

Adebayo A. Adeniyi, Peter A. Ajibade(2017). Computational study of the impact of regeneration and unwanted recombination reactions of Ru(II) phenanthroline compounds used as sensitizers in dyes sensitized solar cells . Computational Materials Science. 139. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 301--312. Elsevier {BV}

Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo, Jeanet Conradie(2017). Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods . Journal of Molecular Graphics and Modelling. 78. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--13. Elsevier {BV}

Adebayo A. Adeniyi, Mahmoud E.S. Soliman(2017). Implementing QM in docking calculations: is it a waste of computational time? . Drug Discovery Today. 22. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1216--1223. Elsevier {BV}

Bijo Mathew, Adebayo A. Adeniyi, Sanal Dev, Monu Joy, Gülberk Ucar, Githa Elizabeth Mathew, Ashona Singh-Pillay, Mahmoud E. S. Soliman(2017). Pharmacophore-Based 3D-QSAR Analysis of Thienyl Chalcones as a New Class of Human MAO-B Inhibitors: Investigation of Combined Quantum Chemical and Molecular Dynamics Approach . The Journal of Physical Chemistry B. 121. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1186--1203. American Chemical Society ({ACS})

Monu Joy, Adebayo A. Adeniyi, Annie Mathews, Bijo Mathew, S. Prasanth, Mohmoud E.S. Soliman, Jalaja J. Malayan, E.R. Anabha(2017). Probing mechanism of α-formylketene dithioacetal towards the facile formation of functionalized pyrimidines: A structural approach . Journal of Molecular Structure. 1127. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 498--510. Elsevier {BV}

Md Ataul Islam, Sagar Bhayye, Adebayo A. Adeniyi, Mahmoud E.S. Soliman, Tahir S. Pillay(2016). Diabetes mellitus caused by mutations in human insulin: analysis of impaired receptor binding of insulinsWakayama,Los AngelesandChicagousing pharmacoinformatics . Journal of Biomolecular Structure and Dynamics. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--14. Informa {UK} Limited

Adebayo A. Adeniyi, Peter A. Ajibade(2016). Development of ruthenium-based complexes as anticancer agents: toward a rational design of alternative receptor targets . Reviews in Inorganic Chemistry. 36. (2). Walter de Gruyter {GmbH}

Adeniyi AA, Muthusamy R, Soliman ME, Expert opinion on drug discovery, 2016, vol. 11, no. 1, pp. 79-90 .

Adeniyi, A.A., Muthusamy, R., Soliman, M.E.S.(2016). New drug design with covalent modifiers . Expert Opinion on Drug Discovery. 11. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 79-90.

Adebayo A. Adeniyi, Peter A. Ajibade(2016). Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods . Journal of Chemistry. 2016. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--15. Hindawi Limited

Adebayo A. Adeniyi, Peter A. Ajibade(2015). One and Multiple Bonds Interatomic Spin-Spin Coupling inη6-Cymene Ru(II) of 3,5-Dimethyl-, 3,5-Dicarboxylic-, and 5-Phenyl-pyrazole Derivatives . Journal of Spectroscopy. 2015. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1--11. Hindawi Limited

Adeniyi, A.A., Ajibade, P.A.(2015). Theoretical study of interatomic properties of ruthenium half-sandwich anticancer complexes containing Ru-N bonds . Asian Journal of Chemistry. 27. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 907-918.

Adeniyi AA, Ajibade PA, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014, vol. 133, pp. 831-845 .

Adeniyi AA, Ajibade PA, Guang pu xue yu guang pu fen xi = Guang pu, 2014, vol. 34, no. 9, pp. 2305-2319 .

Adeniyi AA, Ajibade PA, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014, vol. 128, pp. 540-551 .

Adeniyi, A.A., Ajibade, P.A.(2014). The spectroscopic and the QTAIM properties of pyridine and phenanthroline derivatives using experimental and computational methods . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 128. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 540-551.

Adeniyi, Adebayo A, Ajibade, Peter A(2014). The spectroscopic and the QTAIM properties of pyridine and phenanthroline derivatives using experimental and computational methods . Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 128. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 540-51.

Adeniyi, A.A., Ajibade, P.A.(2014). Synthesis of pyrazole derivatives and their spectroscopic properties investigated using both experimental and theoretical approaches . New Journal of Chemistry. 38. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4120-4129.

Adeniyi, A.A., Ajibade, P.A.(2014). The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties . Journal of Spectroscopy. 2014.

Adeniyi, A.A., Ajibade, P.A.(2014). The qualitative and quantitative accuracy of DFT methods in computing 1J(C-F), 1J(C-N) and nJ(F-F) spin-spin coupling of fluorobenzene and fluoropyridine molecules . Journal of Quantitative Spectroscopy and Radiative Transfer. 151. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 18-25.

Adeniyi, A.A., Ajibade, P.A.(2014). The spectroscopic and electronic properties of dimethylpyrazole and its derivatives using the experimental and computational methods . Guang Pu Xue Yu Guang Pu Fen Xi/Spectroscopy and Spectral Analysis. 34. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2305-2319.

Adeniyi, A.A., Ajibade, P.A.(2014). Experimental and theoretical investigation of the spectroscopic and electronic properties of pyrazolyl ligands . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 133. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 831-845.

Adeniyi, A.A., Ajibade, P.A.(2014). Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes . Journal of Biomolecular Structure and Dynamics. 32. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1351-1365.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes . Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy. 115. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 426-436.

Adeniyi, A.A., Ajibade, P.A.(2013). Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 115. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 426-436.

Ajibade, Peter A., Adeniyi, Adebayo A.(2013). Design, synthesis, and biological studies of Ru(II) complexes of some nitrogen chelating ligands . Abstracts of Papers of the American Chemical Society. 246.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach . Journal of Molecular Modeling. 19. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1325-1338.

Adeniyi, A.A., Ajibade, P.A.(2013). Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach . Journal of Molecular Modeling. 19. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1325-1338.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). Insights into the Intramolecular Properties of eta 6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations . Journal of Chemistry.

Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes @article{RID:0201160505597-8, title = {Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes}, journal = {Journal of Biomolecular Structure and Dynamics}, year = {2013}, author = {Adeniyi, Adebayo A. and Ajibade, Peter A.}, pages = {1–15} } . Journal of Biomolecular Structure and Dynamics.

Adeniyi, A.A., Ajibade, P.A.(2013). Insights into the intramolecular properties of η 6-arene-ru-based anticancer complexes using quantum calculations . Journal of Chemistry.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). Theoretical study of the electronic and spectroscopic properties of some Ru(II) anticancer complexes . Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy. 105. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 456-465.

Adeniyi, A.A., Ajibade, P.A.(2013). Theoretical study of the electronic and spectroscopic properties of some Ru(II) anticancer complexes . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 105. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 456-465.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). An Insight into the Anticancer Activities of Ru(II)-Based Metallocompounds Using Docking Methods . Molecules. 18. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 10829-10856.

Adeniyi, A.A., Ajibade, P.A.(2013). An insight into the anticancer activities of Ru(II)-based metallocompounds using docking methods . Molecules. 18. (9). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 10829-10856.

Adeniyi, Adebayo A., Ajibade, Peter A.(2013). Comparing the Suitability of Autodock, Gold and Glide for the Docking and Predicting the Possible Targets of Ru(II)-Based Complexes as Anticancer Agents . Molecules. 18. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3760-3778.

Adeniyi, A.A., Ajibade, P.A.(2013). Comparing the suitability of autodock, gold and glide for the docking and predicting the possible targets of Ru(II)-based complexes as anticancer agents . Molecules. 18. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3760-3778.

Adeniyi, Adebayo A. and Ajibade, Peter A.(2013). Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes . Journal of Biomolecular Structure and Dynamics. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1â??15. Informa UK Limited

Adeniyi, Adebayo A., Ajibade, Peter A.(2012). Inhibitory activities and possible anticancer targets of Ru(II)-based complexes using computational docking method . Journal of Molecular Graphics & Modelling. 38. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 60-69.

Adeniyi, A.A., Ajibade, P.A.(2012). Inhibitory activities and possible anticancer targets of Ru(II)-based complexes using computational docking method . Journal of Molecular Graphics and Modelling. 38. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 60-69.