ABSTRACT
Learning disorders in children have been linked to serious causes such as oxidative stress and malaria. Numerous medications have been used to address the variables, but the majority of them have been shown to be less successful. Because the metal complexes have been reported to have greater antioxidant and therapeutic effects, chelation between biologically active ligands and transition metals has garnered a lot of attention in recent years. Still, not enough research has been done on the theoretical analysis of the biological efficacy of uracil and biotin mixed-ligand complexes. In order to explore the nature of interaction and the potential applications of the ligands and their metal complexes as antioxidants and antimalarial drugs, mixed-ligand complexes of uracil and biotin with Cu2+ and Zn2+ are theoretically studied in this work using molecular docking and the density functional theory method (Dmol3). Following geometry optimization, the metal complexes were found to adopt a tetrahedral geometry. Based on the results of the Lowest Unoccupied Molecular Orbital (LUMO) and Highest Occupied Molecular Orbital (HOMO), the Cu(II) complex was found to be the most reactive with the least value of ionization potential and more stable than the Zn(II) complex. Cu(II) complex has the lowest value of ionization potential (IP) according to the results of the antioxidant activity in the neutral state, indicating that it is a superior antioxidant candidate than Zn(II) complexes. The Cu(II) complex demonstrates the maximum binding affinity with the receptor protein, as evidenced by its lowest negative score. Consequently, it may be said that Cu(II) complex has the potential to be an antioxidant and an antimalarial medication.
References
- Abd El-Razek, S. E., El-Gamasy, S. M., Hassan, M., Abdel-Aziz, M. S., & Nasr, S. M. (2020). Transition metal complexes of a multidentate Schiff base ligand containing guanidine moiety: Synthesis, characterization, anti-cancer effect, and anti-microbial activity. Journal of Molecular Structure, 1203, 127381
- Alzyoud, A., Omar A., Mahmoud, Ma., Fahad, A. & Abdelrahman, R.B. (2021). Learning and memory under Stress: A Review Study with Evaluation Techniques. Sys Rev Pharm, 12(1), 1602-1610
- Cavendish, W. (2013). Identification of learning disabilities: implications of proposed DSM-5 criteria for schoolbased assessment. J Learn Disabil. 46(1), 52–57.
- De, A., Ray, H. P., Jain, P., Kaur, H., & Singh, N. (2020). Synthesis, characterization, molecular docking and DNA cleavage study of transition metal complexes of o-vanillin and glycine derived schiff base ligand. Journal of Molecular Structure, 1199, 126901
- Eno, E.A., Shagal, M.H., Godfrey, O.C., Ngana, O.C., Ekong, J.O., Gber, T.E., Benjamin, I.,Ugi, B.U. & Louis, H. (2023).B Computational study of the interaction of metal ions (Na+, K+, Mg2+, Ca2+, and Al3+) with Quercetin and its antioxidant properties. Journal of the Indian Chemical Society, 100 (8), https://doi.org/10.1016/j.jics.2023.101059.
- Johns H. B. (2023). Malaria. Retreived from https://www.malariafreefuture.org/malaria Center for Communication Programs
- Laia, C., Judit, V. C., Joe, B, Francisco, S. & Elisa, S. (2022).The impact of a malaria elimination initiative on school outcomes: Evidence from Southern Mozambique. Economic and Human Biology. 44, 101100. https://doi.org/10.1016/j.ehb.2021.101100
- Macarayan, E., Papanicolas, I. & Jha, A. (2020). The quality of malaria care in 25 low-income and middle-income countries. BMJ global health, 5(2), 8-20
- Molecular operating environment MOE. 2019. C.C.G.I.M, Quebec Canada
- Nishimura, Y., Kanda, Y., Sone, H. & Aoyama, H. ((2021). Oxidative stress as a common key event in developmental neurotoxicity. Oxid Med Cell Longev.
- Odera, F. (2018). Effect of malaria on academic performance in secondary schools in south west nyakach ward, kisumu. International journal of research in education and psychology 4(1), 49-59
- Okpok, E. O., Gboeloh, L.B and Udoh, S.E (2014). Antiplasmodial effects of combined extracts of the leaf of ficus eaxasperata and stem bark of anthocleista vogelii on mice experimentally infected with plasmodium berghei (NK 65). Research Journal of Medicinal Plant, 8(3), 99-111
- Palanimurugan, A., & Kulandaisamy, A. (2018). DNA, in vitro antimicrobial/anticancer activities and biocidal based statistical analysis of Schiff base metal complexes derived from salicylalidene-4-imino-2, 3-dimethyl-1-phenyl3-pyrazolin-5-one and 2-aminothiazole. Journal of Organometallic Chemistry, 861, 263–274
- Pesce, M., Rizzuto A. & La Fratta I (2016).Super-oxide anion production and antioxidant enzymatic activities associated with the executive functions in peripheral blood mononuclear cells of healthy adult samples. Neurosci Res. 106: 23–28
- Ramirez ,O. D., Ovalle, R. P. & Pineda, B. (2020). Kynurenine pathway as a new target of cognitive impairment induced by lead toxicity during the lactation. Sci Rep. 10(1), 3184-3190
- Shields, G.S., Sazma, M.A. & Yonelinas, A.P. ( 2016).The effects of acute stress on core executive functions: A metal analysis and comparison with cortisol. Neurosci Biobehav Rev. 68, 651-668
- Sulkes, S.B. (2022). Learning Disorders. Merck & Co., Inc., USA
- Thomas, L. (2022).The role of oxidative stress in congenital syndromes. Retrieved from https://www.news-medical.net/news/20221010/The-role-of-oxidative-stress-in-congenital-syndromes.aspx
- Todorov, L.T. & Kostova, I.P. (2024), Coumarintransition metal complexes with biological activity: current trends and perspectives. Front. Chem. 12:1342772. doi: 10.3389/fchem.2024.1342772
- World Health Organization (2020). World Malaria Report 2020. Geneva, Switzerland. Retrieved from: https://www.who.int/malaria/publications/world-malaria-report -2018/en/
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