Preparation, Identification, and Antimicrobial Analysis, Molecular Docking, Molecular Dynamics Simulation, ADMET, DFT, of Dual-Ligand Complexes of Schiff Bases with M (III) Ions (M = Fe, La, and Cr).
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| Title: | Preparation, Identification, and Antimicrobial Analysis, Molecular Docking, Molecular Dynamics Simulation, ADMET, DFT, of Dual-Ligand Complexes of Schiff Bases with M (III) Ions (M = Fe, La, and Cr). |
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| Authors: | Laria, Fatima Y.1 (AUTHOR), Belaidi, Mustapha2,3 (AUTHOR) bela_19792000@yahoo.fr, Mohammed, Hana. S.4 (AUTHOR), Bufarwa, Saleh M.4 (AUTHOR), El-ajaily, Marei M.1 (AUTHOR), Abbass, Leila M.5 (AUTHOR) |
| Source: | Journal of Computational Biophysics & Chemistry. Nov2026, Vol. 25 Issue 11, p2673-2694. 22p. |
| Subjects: | Metal complexes, Anti-infective agents, Molecular dynamics, Ligands (Chemistry), Density functional theory, Molecular docking, Pharmacokinetics |
| Abstract: | Novel mixed-ligand Schiff base complexes were synthesized by coordinating 2-[(1E)-N-(2-hydroxyphenyl)ethanimidoyl]phenol (L1) and o-phenylenediamine (L2) with Cr(III), Fe(III) and La(III) ions. Elemental analyses, molar conductance and spectroscopic data confirmed the formation of stable 1:1:1 [M:L1:L2] nonelectrolytic complexes. In vitro antimicrobial evaluation revealed that Cr(III) and Fe(III) complexes exhibited superior antibacterial activity, notably against E. coli (34 mm) and S. aureus (27–34 mm), surpassing the free ligand and Ampicillin. Cr(III) also showed the strongest antifungal activity against A. flavus and C. albicans, whereas La(III) exhibited limited effects. Molecular docking against bacterial and fungal targets (PDB IDs: 1NNI, 1T2P, 5OE3, 5V5Z, 6G9S, 7SV2) demonstrated enhanced binding affinities of the metal complexes, with Cr(III) showing the highest stability, further supported by MD simulations, MM/GBSA, PCA and DCCM analyses. In silico ADMET studies indicated high gastrointestinal absorption, blood–brain barrier permeability and overall compliance with drug-likeness rules. Cr(III) and Fe(III) complexes combined favorable solubility, bioavailability and metabolic stability, while La(III) showed reduced solubility and higher molecular weight. However, metal coordination significantly improves the biological activity of Schiff base ligands, highlighting Cr(III) and Fe(III) complexes as promising antimicrobial agents. 1. Synthesized and characterized stable, octahedral mixed-ligand Schiff base complexes with Cr(III), Fe(III), and La(III) ions. 2. The Cr(III) and Fe(III) complexes outperformed Ampicillin against E. coli and S. aureus, and the Cr(III) complex had substantial antifungal properties. 3. Molecular docking and dynamics simulations showed that metal coordination boosts binding to microbial sites and drug-like properties, making the Cr(III) and Fe(III) complexes promising antibacterial candidates. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Computational Biophysics & Chemistry is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 191986200 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Preparation, Identification, and Antimicrobial Analysis, Molecular Docking, Molecular Dynamics Simulation, ADMET, DFT, of Dual-Ligand Complexes of Schiff Bases with M (III) Ions (M = Fe, La, and Cr). – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Laria%2C+Fatima+Y%2E%22">Laria, Fatima Y.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Belaidi%2C+Mustapha%22">Belaidi, Mustapha</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<i> bela_19792000@yahoo.fr</i><br /><searchLink fieldCode="AR" term="%22Mohammed%2C+Hana%2E+S%2E%22">Mohammed, Hana. S.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bufarwa%2C+Saleh+M%2E%22">Bufarwa, Saleh M.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22El-ajaily%2C+Marei+M%2E%22">El-ajaily, Marei M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Abbass%2C+Leila+M%2E%22">Abbass, Leila M.</searchLink><relatesTo>5</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Biophysics+%26+Chemistry%22">Journal of Computational Biophysics & Chemistry</searchLink>. Nov2026, Vol. 25 Issue 11, p2673-2694. 22p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Metal+complexes%22">Metal complexes</searchLink><br /><searchLink fieldCode="DE" term="%22Anti-infective+agents%22">Anti-infective agents</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Ligands+%28Chemistry%29%22">Ligands (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+docking%22">Molecular docking</searchLink><br /><searchLink fieldCode="DE" term="%22Pharmacokinetics%22">Pharmacokinetics</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Novel mixed-ligand Schiff base complexes were synthesized by coordinating 2-[(1E)-N-(2-hydroxyphenyl)ethanimidoyl]phenol (L1) and o-phenylenediamine (L2) with Cr(III), Fe(III) and La(III) ions. Elemental analyses, molar conductance and spectroscopic data confirmed the formation of stable 1:1:1 [M:L1:L2] nonelectrolytic complexes. In vitro antimicrobial evaluation revealed that Cr(III) and Fe(III) complexes exhibited superior antibacterial activity, notably against E. coli (34 mm) and S. aureus (27–34 mm), surpassing the free ligand and Ampicillin. Cr(III) also showed the strongest antifungal activity against A. flavus and C. albicans, whereas La(III) exhibited limited effects. Molecular docking against bacterial and fungal targets (PDB IDs: 1NNI, 1T2P, 5OE3, 5V5Z, 6G9S, 7SV2) demonstrated enhanced binding affinities of the metal complexes, with Cr(III) showing the highest stability, further supported by MD simulations, MM/GBSA, PCA and DCCM analyses. In silico ADMET studies indicated high gastrointestinal absorption, blood–brain barrier permeability and overall compliance with drug-likeness rules. Cr(III) and Fe(III) complexes combined favorable solubility, bioavailability and metabolic stability, while La(III) showed reduced solubility and higher molecular weight. However, metal coordination significantly improves the biological activity of Schiff base ligands, highlighting Cr(III) and Fe(III) complexes as promising antimicrobial agents. 1. Synthesized and characterized stable, octahedral mixed-ligand Schiff base complexes with Cr(III), Fe(III), and La(III) ions. 2. The Cr(III) and Fe(III) complexes outperformed Ampicillin against E. coli and S. aureus, and the Cr(III) complex had substantial antifungal properties. 3. Molecular docking and dynamics simulations showed that metal coordination boosts binding to microbial sites and drug-like properties, making the Cr(III) and Fe(III) complexes promising antibacterial candidates. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Computational Biophysics & Chemistry is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1142/S2737416526500286 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 22 StartPage: 2673 Subjects: – SubjectFull: Metal complexes Type: general – SubjectFull: Anti-infective agents Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Ligands (Chemistry) Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Molecular docking Type: general – SubjectFull: Pharmacokinetics Type: general Titles: – TitleFull: Preparation, Identification, and Antimicrobial Analysis, Molecular Docking, Molecular Dynamics Simulation, ADMET, DFT, of Dual-Ligand Complexes of Schiff Bases with M (III) Ions (M = Fe, La, and Cr). Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Laria, Fatima Y. – PersonEntity: Name: NameFull: Belaidi, Mustapha – PersonEntity: Name: NameFull: Mohammed, Hana. S. – PersonEntity: Name: NameFull: Bufarwa, Saleh M. – PersonEntity: Name: NameFull: El-ajaily, Marei M. – PersonEntity: Name: NameFull: Abbass, Leila M. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 11 Text: Nov2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 27374165 Numbering: – Type: volume Value: 25 – Type: issue Value: 11 Titles: – TitleFull: Journal of Computational Biophysics & Chemistry Type: main |
| ResultId | 1 |
