Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies
N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide (MFBBTCH, HL) and its chelates with Co(II) and Cd(II) have been synthesized and characterized by elemental analyses, liquid chromatography-mass spectrometry (LC-MS), Fourier Transform Infrared Spectroscopy (FT-IR), ultra-violet visible (UV–vis),...
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Elsevier
2025-01-01
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| author | K. Srilaxmi B. Sireesha |
| author_facet | K. Srilaxmi B. Sireesha |
| author_sort | K. Srilaxmi |
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| description | N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide (MFBBTCH, HL) and its chelates with Co(II) and Cd(II) have been synthesized and characterized by elemental analyses, liquid chromatography-mass spectrometry (LC-MS), Fourier Transform Infrared Spectroscopy (FT-IR), ultra-violet visible (UV–vis), nuclear magnetic resonance (NMR) spectroscopy, thermogravimetric analysis (TGA) and conductivity measurements. The complexes are non-electrolytic with octahedral geometry. The kinetic and thermodynamic parameters obtained by Coats-Redfern relations reveal that both the complexes show positive Gibbs’s free energy and negative entropy. The equilibrium studies by potentiometry revealed the dissociation constant (pKa) of MFBBTCH as 8.4 and the formation of M:L complexes as 1:1 and 1:2 in solution. The CT-DNA binding studies carried out by electron absorption, fluorescence quenching, steady state emissions and viscosity studies, indicated hyperchromism and groove binding for HL and Co(II)-MFBBTCH. The Kb values from electron absorption studies are 1.2 × 106 and 4 × 106 M−1, Ksv values from the fluorescence quenching studies are 0.066 and 0.502 M−1 and Kapp values are 3.8 × 104 and 2.21 × 105 M−1 for HL and Co(II)-MFBBTCH respectively. BSA (Bovine serum albumin) and HSA (Human serum albumin) binding interactions were carried out by electron absorption and fluorescence quenching studies. The light switching properties of the complexes, the hydrolytic and oxidative cleavage of CT-DNA by gel electropheresis were evaluated. The DPPḢ free radical scavenging method was used to assess antioxidant properties. Anti-microbial studies carried out by pour plate method showed high activity for Cd(II)-MFBBTCH complex. Cytotoxicity of the compounds was performed for Hela and MCF cell lines by MTT assay. Molecular docking studies carried out using Auto Dock 4.2 program revealed HL and Co(II)-MFBBTCH docking at the minor groove, and Cd(II)-MFBBTCH was docked at the major groove with hydrogen bonding. |
| format | Article |
| id | doaj-art-72d995fcb83b460dacbb604aaab55cdd |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-72d995fcb83b460dacbb604aaab55cdd2025-01-29T05:00:47ZengElsevierResults in Chemistry2211-71562025-01-0113101981Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studiesK. Srilaxmi0B. Sireesha1Department of Chemistry, University College of Science, Osmania University, Hyderabad, India; Department of Chemistry, St. Ann’s College for Women, Mehdipatnam, Hyderabad, IndiaDepartment of Chemistry, University College of Science, Osmania University, Hyderabad, India; Corresponding author at: Department of Chemistry, University College of science, Osmania University, Hyderabad 500 007, Telangana, India.N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide (MFBBTCH, HL) and its chelates with Co(II) and Cd(II) have been synthesized and characterized by elemental analyses, liquid chromatography-mass spectrometry (LC-MS), Fourier Transform Infrared Spectroscopy (FT-IR), ultra-violet visible (UV–vis), nuclear magnetic resonance (NMR) spectroscopy, thermogravimetric analysis (TGA) and conductivity measurements. The complexes are non-electrolytic with octahedral geometry. The kinetic and thermodynamic parameters obtained by Coats-Redfern relations reveal that both the complexes show positive Gibbs’s free energy and negative entropy. The equilibrium studies by potentiometry revealed the dissociation constant (pKa) of MFBBTCH as 8.4 and the formation of M:L complexes as 1:1 and 1:2 in solution. The CT-DNA binding studies carried out by electron absorption, fluorescence quenching, steady state emissions and viscosity studies, indicated hyperchromism and groove binding for HL and Co(II)-MFBBTCH. The Kb values from electron absorption studies are 1.2 × 106 and 4 × 106 M−1, Ksv values from the fluorescence quenching studies are 0.066 and 0.502 M−1 and Kapp values are 3.8 × 104 and 2.21 × 105 M−1 for HL and Co(II)-MFBBTCH respectively. BSA (Bovine serum albumin) and HSA (Human serum albumin) binding interactions were carried out by electron absorption and fluorescence quenching studies. The light switching properties of the complexes, the hydrolytic and oxidative cleavage of CT-DNA by gel electropheresis were evaluated. The DPPḢ free radical scavenging method was used to assess antioxidant properties. Anti-microbial studies carried out by pour plate method showed high activity for Cd(II)-MFBBTCH complex. Cytotoxicity of the compounds was performed for Hela and MCF cell lines by MTT assay. Molecular docking studies carried out using Auto Dock 4.2 program revealed HL and Co(II)-MFBBTCH docking at the minor groove, and Cd(II)-MFBBTCH was docked at the major groove with hydrogen bonding.http://www.sciencedirect.com/science/article/pii/S2211715624006775Equilibrium studiesDNABSA and HSA binding interactionsLight switch studiesAnti-microbialAntioxidant |
| spellingShingle | K. Srilaxmi B. Sireesha Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies Results in Chemistry Equilibrium studies DNA BSA and HSA binding interactions Light switch studies Anti-microbial Antioxidant |
| title | Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies |
| title_full | Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies |
| title_fullStr | Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies |
| title_full_unstemmed | Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies |
| title_short | Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies |
| title_sort | potential of co ii and cd ii chelates of n 3 fluorobenzoyl benzo d thiazole 2 carbohydrazide structural aspects binding interactions biological and molecular docking studies |
| topic | Equilibrium studies DNA BSA and HSA binding interactions Light switch studies Anti-microbial Antioxidant |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006775 |
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