Zinc and Copper Complexes of 4-Methylbenzoic Acid and 2- Methylimidazole: Synthesis, Characterization, Antimicrobial and Molecular Docking Studies Chemist, 2023
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application Margaret D. Olawale, Eric O. Akintemi, Nathanael D. Ojo, Aaron Y. Isaac, Hong Su, et al. Journal of Computational Biophysics and Chemistry, 2023 Effluents from dyeing companies are a major polluter of the environment and water bodies. An estimated 70 tons of dye are generated globally each year, with more than one-third of this amount lost to the environment. To combat this issue, novel chemical compounds that are more efficient than existing ones are proposed. The soft synthetic approach was used to create [Ni(II)(Tpy)2] MOF by reacting nickel nitrate with terpyridine (Tpy). The melting point of the MOF was determined, as well as the EA, HSM, TGA, PXRD, and X-ray crystallographic studies. The MOF results support the synthesis and coordination of the nickel (II) ion with the two Tpy molecules. In application, [Ni(II)(Tpy)2] MOF was utilized to study the adsorption of Congo red. After 30 min of adsorption time, 1 g of [Ni(II)(Tpy)2] MOF adsorbed a high amount of Congo red (138.26 mg) at 25[Formula: see text]C and a pH of 2. When compared to other isotherms, the Langmuir isotherm provided the best fit. Adsorption kinetics demonstrating electrostatic interaction between MOF and Congo red might be interpreted using the pseudo-second-order model. Density functional theory, Monte Carlo, and molecular dynamics simulations of the [Ni(II)(Tpy)2] MOF over Congo red dye were computed. Density functional theory calculations provide insights into the reactivity of the novel [Ni(II)(Tpy)2] MOF by furnishing chemical reactivity parameters that explain the interactions and adsorption processes between the [Ni(II)(Tpy)2] MOF and Congo red. The quantum mechanical calculations provide data for an insightful understanding of the reactivity of the MOF and its high adsorption on the Congo red surface. Low band gaps (1.40 and 1.43 eV in the gas phase and water, respectively) obtained for the [Ni(II)(Tpy)2] MOF suggest that this will make an extrinsic semiconductor with high electrical conductivity. Thus, it would readily interact with and be adsorbed on the Congo red.
Anti-Tuberculous Drug Copper Pyrazinamide: Synthesis, Characterization, Theoretical DFT, Bioactivity and Toxicity Studies in the Liver Margaret D. Olawale, Fausat K. Ola-Mudathir, Eric O. Akintemi, Joshua A. Obaleye Journal of Computational Biophysics and Chemistry, 2023 Mycobacterium tuberculosis causes tuberculosis, an infectious disease. Pyrazinamide is a tuberculosis treatment. Metal–ligand–drug complexation can be used to improve the therapeutic efficacy of drugs. Copper pyrazinamide (CuPZA), a newly synthesized drug, is being considered for tuberculosis treatment. CuPZA was synthesized by soft synthetically reacting Cu (II) metal with pyrazinamide. The metal-drug complexes were characterized using elemental analysis, melting point determination, TGA analysis, FT-IR spectrometer, hot-stage microscopic study and X-ray crystallography. Copper (II) coordination with pyrazinamide was clearly demonstrated by the results of the characterization. For molecular modeling of the CuPZA novel compound, the density functional theory (DFT) method with B3LYP functional and 6-31G(d,[Formula: see text] basis set was used. Chemical reactivity parameters such as the energy gap, global hardness and softness and the electrophilicity index demonstrate that the complex is chemically reactive in aqueous medium. Pharmacokinetic parameters studied revealed that the complex is a promising drug material, with good oral bioavailability and higher activity than first-line tuberculosis medications. The enzymes alanine aminotransferase (AST) and aspartate aminotransferase (ALT) were used to assess liver damage, whereas malondialdehyde (MDA), reduced glutathione (GSH), glutathione-S-transferase (GST) and superoxide dismutase (SOD) were used to assess liver antioxidant status. ALT, AST and GSH levels were not significantly different across all test parameters, but GST activity and MDA levels were significantly higher (p 0.05) in the 20[Formula: see text]mg CuPZA group compared to the control. CuPZA’s LD50 was lower (47.962[Formula: see text]g/ml) than PZA’s (83.624[Formula: see text]g/ml). According to the findings, pyrazinamide does not cause oxidative stress and is thus safer than CuPZA. CuPZA did not reduce antioxidant levels in rats, but it did cause oxidative stress. Furthermore, oxidative stress has no effect on liver enzyme levels, which are indicators of liver damage, indicating that the animals are in the early stages of oxidative stress. Copper pyrazinamide is a promising tuberculosis inhibitor with potential activity greater than first-line tuberculosis treatments. Copper pyrazinamide, on the other hand, should be used for tuberculosis treatment for a shorter period of time than pyrazinamide.
Synthesis, effect on alkaline phosphatase and antimicrobial activities of Fe(III) complex of 2,5-diamino-1,3,4-thiadiazole Journal of Chemical and Pharmaceutical Research, 2012
Divalent metal complexes of 4-amino-N-pyrimidin-2-ylbenzene sulphonamide and their antimalarial activities against Plasmodium berghei Bulletin of the Chemical Society of Ethiopia, 2011
Zn (II) and Co (II) complexes from binary ligands: Synthesis, characterization, structural insights, DFT analysis and antimicrobial studies HK Busari, JA Obaleye, OO Wahab, H Ferjani, B Vatsha, TO Abolarinwa, ... Journal of Molecular Structure, 146173 , 2026 2026
Novel Cd (II) complex bearing naproxen and imidazole ligands: Synthesis, single-crystal X-ray, structural elucidation, quantum chemical investigation, molecular docking … AA Aliyu, JA Obaleye, AO Rajee, RA Timothy, FA Nelson, M Joy Polyhedron 265, 117281 , 2025 2025 Citations: 3
Synthesis and bio performance of encapsulated antimalarial co-artemeter in mesoporous nanosilica vesicle OP Oladipo, LA Jinadu, FO Oladoyinbo, AO Sobola, A Lawal, JA Obaleye, ... Niger J. Nat. Prod. Med 27 (1), 1-7 , 2024 2024 Citations: 1
Mixed Ligand Metal Complexes of 6-Mercaptopurine-Nicotinamide: Synthesis, Characterization, Density Functional Theory (DFT) and Biological Activity S Ayinla, A Rajee, K Yusuff, G Mbaeyi, H Busari, J Obaleye CaJoST 6 (2), 217-229 , 2024 2024
Synthesis and biological activity of mixed ligand metal complexes of 6-mercaptopurine-nicotinamide SO Ayinla, AO Rajee, KO Yusuff, GG Mbaeyi, HK Busari, JA Obaleye Caliphate Journal of Science and Technology 6 (2), 217-229 , 2024 2024 Citations: 1
Synthesis, characterization, and anticancer activity of Co (II), Cu (II), and Zn (II) complexes containing mefenamic acid and 2-methylimidazole GG Nnabuike, S Salunke-Gawali, M Gaikwad, H Ashtekar, B Prakash, ... Inorganica Chimica Acta 563, 121908 , 2024 2024 Citations: 15
Mixed pyrazinamide and 4-dimethylaminopyridine nickel (II) complex: Characterization, DFT, and biological potentials M Lawal, JA Obaleye, RN Jadeja, VK Gupta, GG Nnabuike, ... Journal of Molecular Structure 1300, 137171 , 2024 2024 Citations: 5
Ruthenium polypyridyl complexes with hydroxypyridine: experimental, DFT studies, and in silico antitubercular activity investigation AO Rajee, JA Obaleye, H Louis, SO Ayinla, AA Aliyu, WA Osunniran, ... Chemistry Africa 7 (2), 835-847 , 2024 2024 Citations: 3
Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential … AO Rajee, JA Obaleye, H Louis, AA Aliyu, A Lawal, IO Amodu, ... Chemical Papers 78 (3), 1567-1583 , 2024 2024 Citations: 3
Zn (II) complexes with mefenamic acid: Synthesis, characterization, and anticancer activity GG Nnabuike, SN Meena, AR Palake, KM Kodam, S Salunke-Gawali, ... Journal of Molecular Structure 1294, 136432 , 2023 2023 Citations: 17
Zinc and Copper Complexes of 4-Methylbenzoic Acid and 2-Methylimidazole: Synthesis, Characterization, Antimicrobial and Molecular Docking Studies HK Busari, LA Azeez, HK Aremu, SO Ayinla, LA Jinadu, JA Obaleye The Chemist 121 , 2023 2023 Citations: 3
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy) 2 ] Metal Organic Framework and Congo … MD Olawale, EO Akintemi, ND Ojo, AY Isaac, H Su, JA Obaleye Journal of Computational Biophysics and Chemistry 22 (07), 845-862 , 2023 2023 Citations: 10
Anti-tuberculous drug copper pyrazinamide: synthesis, characterization, theoretical DFT, bioactivity and toxicity studies in the liver MD Olawale, FK Ola-Mudathir, EO Akintemi, JA Obaleye Journal of Computational Biophysics and Chemistry 22 (06), 655-671 , 2023 2023 Citations: 9
Structural elucidation, DFT study, molecular docking, and biological studies of ruthenium polypyridyl mercaptopurine complexes AO Rajee, JA Obaleye, H Louis, AA Aliyu, A Lawal, CM Chima, ... Journal of the Iranian Chemical Society 20 (9), 2383-2397 , 2023 2023 Citations: 4
Cobalt (II) complexes containing mefenamic acid with imidazole and pyridine based auxiliary ligands: Synthesis, structural investigation and cytotoxic evaluation GG Nnabuike, S Salunke-Gawali, AS Patil, RJ Butcher, JA Obaleye, ... Journal of Molecular Structure 1285, 135519 , 2023 2023 Citations: 15
Copper (II) complexes containing derivative of aminobenzoic acid and nitrogen-rich ligands: Synthesis, characterization and cytotoxic potential GG Nnabuike, S Salunke-Gawali, AS Patil, RJ Butcher, JA Obaleye, ... Journal of Molecular Structure 1279, 135002 , 2023 2023 Citations: 20
Synthesis, characterization, antibacterial and toxicological studies of heteroleptic acetylsalicylic acid and anthranilic acid metal complexes MO Bamigboye, IP Ejidike, WA Osunniran, JB Adetunji, JA Obaleye, ... Journal of Fundamental and Applied Sciences 15 (1), 62-82 , 2023 2023 Citations: 2
New One-Pot Synthetic Route and Spectroscopic Characterization of Hydroxo-Bridged Stepped-Cubane Copper (II) Complexes OO Abosede, JA Obaleye Asian J. Appl. Sci. Technol 6, 21-31 , 2022 2022 Citations: 1
Heteroleptic Transition Metal Complexes of Eflornithine Hydrochloride Monohydrate: Synthesis, Characterization, in silico and in vitro Biological Studies AT Bale, WA Osunniran, YO Ayipo, AO Rajee, MO Bamigboye, ... Turkish Chemical Society , 2022 2022 Citations: 1
Toxicological and Antibacterial Studies of Mixed Amodiaquine-Anthranilic acid Metal-Drug Complexes: Synthesis and Characterization MO Bamigboye, IP Ejidike, OO Ojo, M Lawal, JA Obaleye Bulletin of Pharmaceutical Sciences Assiut University 45 (1), 177-190 , 2022 2022 Citations: 2
MOST CITED SCHOLAR PUBLICATIONS
Synthesis, characterization and antibacterial activity of aspirin and paracetamol-metal complexes A Lawal, JA Obaleye Nigerian Society for Experimental Biology , 2008 2008 Citations: 80
Synthesis and biological activities on metal complexes of 2, 5-diamino-1, 3, 4-thiadiazole derived from semicarbazide hydrochloride JA Obaleye, JF Adediji, MA Adebayo Molecules 16 (7), 5861-5874 , 2011 2011 Citations: 71
Synthesis, characterization and crystal structure of a copper-glutamate metal organic framework (MOF) and its adsorptive removal of ciprofloxacin drug from aqueous solution MD Olawale, AC Tella, JA Obaleye, JS Olatunji New journal of chemistry 44 (10), 3961-3969 , 2020 2020 Citations: 70
Biological activities of some Fluoroquinolones-metal complexes CA Akinremi, JA Obaleye, SA Amolegbe, JF Adediji, MO Bamigboye International Journal of Medicine and Biomedical Research 1 (1), 24 , 2012 2012 Citations: 69
Synthesis and crystal structure of Cd-based metal-organic framework for removal of methyl-orange from aqueous solution AC Tella, MD Olawale, M Neuburger, JA Obaleye Journal of Solid State Chemistry 255, 157-166 , 2017 2017 Citations: 67
Mesoporous silica nanocarriers encapsulated antimalarials with high therapeutic performance SA Amolegbe, Y Hirano, JO Adebayo, OG Ademowo, EA Balogun, ... Scientific Reports 8 (1), 3078 , 2018 2018 Citations: 56
Iron (III) and copper (II) complexes bearing 8-quinolinol with amino-acids mixed ligands: Synthesis, characterization and antibacterial investigation SA Amolegbe, S Adewuyi, CA Akinremi, JF Adediji, A Lawal, AO Atayese, ... Arabian Journal of Chemistry 8 (5), 742-747 , 2015 2015 Citations: 52
Toxicological studies and antimicrobial properties of some Iron (III) complexes of Ciprofloxacin JA Obaleye, CA Akinremi, EA Balogun, JO Adebayo African Journal of Biotechnology 6 (24) , 2007 2007 Citations: 49
Synthesis, characterization and crystal structures of the tetrachlorocuprate and tetrabromocadmate salts of the antimalarial mefloquine JA Obaleye, MR Caira, AC Tella Structural Chemistry 20 (5), 859-868 , 2009 2009 Citations: 38
Some antimalaria drug metal complexes: Synthesis Characterization and their in vivo evaluation against malaria parasite. Afr JA Obaleye, JB Nde-Aga, EA Balogun J. Sci 1, 10-12 , 1997 1997 Citations: 38
Copper (II) mixed-ligand polypyridyl complexes with doxycycline–structures and biological evaluation OO Abosede, NA Vyas, SB Singh, AS Kumbhar, A Kate, AA Kumbhar, ... Dalton Transactions 45 (7), 3003-3012 , 2016 2016 Citations: 35
Synthesis, characterization and crystal structure of a polymeric zinc (II) complex containing the antimalarial quinine as ligand JA Obaleye, MR Caira, AC Tella Journal of Chemical Crystallography 37 (10), 707-712 , 2007 2007 Citations: 35
Synthesis, spectroscopic, structural and antimicrobial studies of a dimeric complex of copper (II) with trichloroacetic acid and metronidazole JA Obaleye, AA Ajibola, VB Bernardus, EC Hosten, A Ozarowski Inorganica Chimica Acta 503, 119404 , 2020 2020 Citations: 29
Synthesis, crystal structure, and density functional theory study of a zinc (II) complex containing terpyridine and pyridine-2, 6-dicarboxylic acid ligands: Analysis of the … AC Tella, JA Obaleye, MD Olawale, JMV Ngororabanga, AS Ogunlaja, ... Comptes Rendus. Chimie 22 (1), 3-12 , 2019 2019 Citations: 29
Metal complexes as antibacterial agents: Synthesis, characterization and antibacterial activity of some 3d metal complexes of sulphadimidine AC Tella, JA Obaleye Orbital-The Electronic Journal of Chemistry 2 (1), 11-26 , 2010 2010 Citations: 28
Copper (II) and Nickel (II) complexes of the non-steroidal anti-inflammatory drug indomethacin containing aromatic chelating N, N-donor ligand: Synthesis and structural studies GG Nnabuike, S Salunke-Gawali, AS Patil, RJ Butcher, M Lawal, ... Journal of Molecular Structure 1224, 129069 , 2021 2021 Citations: 27
Metal-chelator therapy: Stability constants of transition metal complexes of pyrimidine and sulphonamide drugs AC Tella, JA Obaleye Int. J. Chem. Sci 8 (3), 1675-1683 , 2010 2010 Citations: 26
Synthesis, characterization, in-vitro anti-inflammatory and antimicrobial screening of metal (II) mixed diclofenac and acetaminophen complexes. JA Obaleye, AA Aliyu, AO Rajee, KE Bello Bulletin of the Chemical Society of Ethiopia 35 (1) , 2021 2021 Citations: 25
Synthesis and structures of tetrahedral zinc (II) complexes bearing indomethacin and nitrogen donor ligands GG Nnabuike, S Salunke-Gawali, AS Patil, RJ Butcher, JA Obaleye Inorganica Chimica Acta 513, 119941 , 2020 2020 Citations: 24
Synthesis, characterization and antifungal studies of some metronidazole complexes JA Obaleye, A Lawal World Bank assisted National Agricultural Research Project (NARP)-University … , 2009 2009 Citations: 24