Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments
The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet–visible (UV–Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resona...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-04-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023024465 |
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| author | Bharat Prasad Sharma Jhashanath Adhikari Subin Bishnu Prasad Marasini Rameshwar Adhikari Sarvesh Kumar Pandey Motee Lal Sharma |
| author_facet | Bharat Prasad Sharma Jhashanath Adhikari Subin Bishnu Prasad Marasini Rameshwar Adhikari Sarvesh Kumar Pandey Motee Lal Sharma |
| author_sort | Bharat Prasad Sharma |
| collection | DOAJ |
| description | The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet–visible (UV–Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature. The XRD patterns reveal the size of particles to be 47.53 nm and 26.28 nm for the two complexes in the monoclinic crystal system. The molecular structures, geometrical parameters, chemical reactivity, stability, and frontier molecular orbital pictures were determined by density functional theory (DFT) calculations. The theoretical vibrational frequencies and EPR g-factors (1.98) were found to correlate well with the experimental values. A distorted square pyramidal geometry with C2 symmetry of the complexes has been proposed from experimental and theoretical results in a synergistic manner. The antimicrobial sensitivity of the ligands and their metal complexes assayed in vitro against four bacterial pathogens viz. Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella Typhi showed that the oxovanadium(IV) complexes are slightly stronger antibacterial agents than their corresponding Schiff base precursors. The binding affinities obtained from the molecular docking calculations with the receptor proteins of bacterial strains (2EUG, 3UWZ, 4GVF, and 4JVD) showed that the Schiff bases and their oxovanadium(IV) complexes have considerable capacity inferring activeness for effective inhibition. The molecular dynamics simulation of a protein-ligand (4JVD-HL2) complex with the best binding affinity of −12.8 kcal/mol for 100 ns showed acceptable stability of the docked pose and binding free energy of −15.17 ± 2.29 kcal/mol from molecular mechanics-generalized Born surface area (MM-GBSA) calculations indicated spontaneity of the reaction. The outcome of the research shows the complementary role of computational methods in material characterization and provides an interesting avenue to pursue for exploring new triazole based Schiff's bases and their vanadium compounds for better properties. |
| first_indexed | 2024-04-09T15:17:32Z |
| format | Article |
| id | doaj.art-be995b1244b84873b6460fd96e4c7dea |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-09T15:17:32Z |
| publishDate | 2023-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-be995b1244b84873b6460fd96e4c7dea2023-04-29T14:55:52ZengElsevierHeliyon2405-84402023-04-0194e15239Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessmentsBharat Prasad Sharma0Jhashanath Adhikari Subin1Bishnu Prasad Marasini2Rameshwar Adhikari3Sarvesh Kumar Pandey4Motee Lal Sharma5Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu 44618, NepalBioinformatics and Cheminformatics Division, Scientific Research and Training Nepal P. Ltd., Bhaktapur 44800, Nepal; Research Center for Applied Science and Technology (RECAST), Kirtipur, Tribhuvan University, Kathmandu 44618, Nepal; Corresponding author. Bioinformatics and Cheminformatics Division, Scientific Research and Training Nepal P. Ltd., Bhaktapur 44800, Nepal.Nepal Health Research Council, Ministry of Health and Population, Kathmandu 44600, NepalResearch Center for Applied Science and Technology (RECAST), Kirtipur, Tribhuvan University, Kathmandu 44618, NepalDepartment of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh 273009, IndiaCentral Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu 44618, Nepal; Corresponding author. Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu 44618, Nepal.The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet–visible (UV–Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature. The XRD patterns reveal the size of particles to be 47.53 nm and 26.28 nm for the two complexes in the monoclinic crystal system. The molecular structures, geometrical parameters, chemical reactivity, stability, and frontier molecular orbital pictures were determined by density functional theory (DFT) calculations. The theoretical vibrational frequencies and EPR g-factors (1.98) were found to correlate well with the experimental values. A distorted square pyramidal geometry with C2 symmetry of the complexes has been proposed from experimental and theoretical results in a synergistic manner. The antimicrobial sensitivity of the ligands and their metal complexes assayed in vitro against four bacterial pathogens viz. Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella Typhi showed that the oxovanadium(IV) complexes are slightly stronger antibacterial agents than their corresponding Schiff base precursors. The binding affinities obtained from the molecular docking calculations with the receptor proteins of bacterial strains (2EUG, 3UWZ, 4GVF, and 4JVD) showed that the Schiff bases and their oxovanadium(IV) complexes have considerable capacity inferring activeness for effective inhibition. The molecular dynamics simulation of a protein-ligand (4JVD-HL2) complex with the best binding affinity of −12.8 kcal/mol for 100 ns showed acceptable stability of the docked pose and binding free energy of −15.17 ± 2.29 kcal/mol from molecular mechanics-generalized Born surface area (MM-GBSA) calculations indicated spontaneity of the reaction. The outcome of the research shows the complementary role of computational methods in material characterization and provides an interesting avenue to pursue for exploring new triazole based Schiff's bases and their vanadium compounds for better properties.http://www.sciencedirect.com/science/article/pii/S2405844023024465Organometallic synthesisSchiff basesOxovanadium(IV) complexesDFT calculationsAntibacterialMolecular docking |
| spellingShingle | Bharat Prasad Sharma Jhashanath Adhikari Subin Bishnu Prasad Marasini Rameshwar Adhikari Sarvesh Kumar Pandey Motee Lal Sharma Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments Heliyon Organometallic synthesis Schiff bases Oxovanadium(IV) complexes DFT calculations Antibacterial Molecular docking |
| title | Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments |
| title_full | Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments |
| title_fullStr | Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments |
| title_full_unstemmed | Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments |
| title_short | Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments |
| title_sort | triazole based schiff bases and their oxovanadium iv complexes synthesis characterization antibacterial assay and computational assessments |
| topic | Organometallic synthesis Schiff bases Oxovanadium(IV) complexes DFT calculations Antibacterial Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023024465 |
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