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
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, <sup>1</sup>H, and <sup>13</sup>C NMR spectroscopies, elemental analys...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-07-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/14/4379 |
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| author | Uchechukwu Susan Oruma 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 Chigozie Julius Ezeorah |
| author_facet | Uchechukwu Susan Oruma 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 Chigozie Julius Ezeorah |
| author_sort | Uchechukwu Susan Oruma |
| collection | DOAJ |
| description | 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, <sup>1</sup>H, and <sup>13</sup>C 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 (ED<sub>50</sub>). 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 <i>E. coli</i> 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 <i>E. coli</i> DNA gyrase. |
| first_indexed | 2024-03-10T09:30:45Z |
| format | Article |
| id | doaj.art-a64962aa1767434784f9feb5471af525 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T09:30:45Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a64962aa1767434784f9feb5471af5252023-11-22T04:32:56ZengMDPI AGMolecules1420-30492021-07-012614437910.3390/molecules26144379Synthesis, 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 ComplexesUchechukwu Susan Oruma0Pius Oziri Ukoha1Chiamaka Peace Uzoewulu2Joseph Chinedum Ndefo3Sabastine Chinweike Ugwuoke4Nkechinyere Nwanneka Ukwueze5Tochukwu Emmanuella Eze6Lilian Chinenye Ekowo7Florence Uchenna Eze8Uchenna Vivian Chinaegbomkpa9Sunday Nwankwo Okafor10Chigozie Julius Ezeorah11Coordination Chemistry and Inorganic Pharmaceuticals Unit, Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaCoordination Chemistry and Inorganic Pharmaceuticals Unit, Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Science Laboratory Sciences, University of Nigeria, Nsukka 410001, NigeriaDepartment of Biochemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, University of Nigeria, Nsukka 410001, NigeriaDepartment of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, NigeriaA 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, <sup>1</sup>H, and <sup>13</sup>C 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 (ED<sub>50</sub>). 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 <i>E. coli</i> 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 <i>E. coli</i> DNA gyrase.https://www.mdpi.com/1420-3049/26/14/4379tripodal schiff basetrinuclear Ln(III) complexesantimicrobial activityantimalarial activitydocking |
| spellingShingle | Uchechukwu Susan Oruma 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 Chigozie Julius Ezeorah 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 tripodal schiff base trinuclear Ln(III) complexes antimicrobial activity antimalarial activity docking |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | tripodal schiff base trinuclear Ln(III) complexes antimicrobial activity antimalarial activity docking |
| url | https://www.mdpi.com/1420-3049/26/14/4379 |
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