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Article

Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes

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Coordination Chemistry and Inorganic Pharmaceuticals Unit, Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, Nigeria
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Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, Nigeria
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Department of Science Laboratory Sciences, University of Nigeria, Nsukka 410001, Nigeria
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Department of Biochemistry, University of Nigeria, Nsukka 410001, Nigeria
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Department of Chemistry, Federal University of Technology, Owerri 460114, Nigeria
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Department of Pharmaceutical and Medicinal Chemistry, University of Nigeria, Nsukka 410001, Nigeria
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Authors to whom correspondence should be addressed.
Academic Editors: Antonella Dalla Cort and Jan Janczak
Molecules 2021, 26(14), 4379; https://doi.org/10.3390/molecules26144379
Received: 19 May 2021 / Revised: 28 June 2021 / Accepted: 14 July 2021 / Published: 20 July 2021
(This article belongs to the Section Inorganic Chemistry)
A tripodal Schiff base ligand, 2,4,6-Tris(4-carboxybenzimino)-1,3,5-triazine (MT) and its trinuclear Dy(III), Er(III), and Gd(III) complexes were synthesized. These were characterized using UV-visible, IR, 1H, and 13C NMR spectroscopies, elemental analysis, and molar conductivity measurements. The spectral studies indicate that the ligand is hexadentate and coordinates to the Ln(III) ions through the oxygen atoms of the carboxylic group. The trinuclear complexes were characterized as being bridged by carboxylate anions to the Dy(III), Er(III), and Gd(III) salen centers and displaying a coordination number of six. Biological studies revealed that MT is more active against the test micro-organisms relative to the trinuclear complexes. Acute toxicity studies revealed that MT is safe and has a wide range of effective doses (ED50). In vivo antimalarial studies indicate that MT could serve as an effective antimalarial agent since it has parasitemia inhibition of 84.02% at 50 mg/kg and 65.81% at 25 mg/kg, close to the value (87.22%) of the standard drug—Artesunate. Molecular docking simulation studies on the compounds against SARS-CoV-2 (6Y84) and E. coli DNA gyrase (5MMN) revealed effective binding interactions through multiple bonding modes. The binding energy calculated for Er(III)MT-6Y84 and Er(III)MT-5MMN complexes showed active molecules with the ability to inhibit SARS-CoV-2 and E. coli DNA gyrase. View Full-Text
Keywords: tripodal schiff base; trinuclear Ln(III) complexes; antimicrobial activity; antimalarial activity; docking tripodal schiff base; trinuclear Ln(III) complexes; antimicrobial activity; antimalarial activity; docking
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MDPI and ACS Style

Oruma, U.S.; Ukoha, P.O.; Uzoewulu, C.P.; Ndefo, J.C.; Ugwuoke, S.C.; Ukwueze, N.N.; Eze, T.E.; Ekowo, L.C.; Eze, F.U.; Chinaegbomkpa, U.V.; Okafor, S.N.; Ezeorah, C.J. Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes. Molecules 2021, 26, 4379. https://doi.org/10.3390/molecules26144379

AMA Style

Oruma US, Ukoha PO, Uzoewulu CP, Ndefo JC, Ugwuoke SC, Ukwueze NN, Eze TE, Ekowo LC, Eze FU, Chinaegbomkpa UV, Okafor SN, Ezeorah CJ. Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes. Molecules. 2021; 26(14):4379. https://doi.org/10.3390/molecules26144379

Chicago/Turabian Style

Oruma, Uchechukwu Susan, Pius Oziri Ukoha, Chiamaka Peace Uzoewulu, Joseph Chinedum Ndefo, Sabastine Chinweike Ugwuoke, Nkechinyere Nwanneka Ukwueze, Tochukwu Emmanuella Eze, Lilian Chinenye Ekowo, Florence Uchenna Eze, Uchenna Vivian Chinaegbomkpa, Sunday Nwankwo Okafor, and Chigozie Julius Ezeorah. 2021. "Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes" Molecules 26, no. 14: 4379. https://doi.org/10.3390/molecules26144379

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