DNA gyrase inhibition by Ni(II)-Schiff base complexes via in silico molecular docking studies: Spectroscopic, DFT calculations and in vitro pharmacological assessment
Bibliographic record
Abstract
The current world's life-threatening illnesses have amplified multidrug resistance infections, bringing about immune system mayhem, thus, the quest for novel antimicrobial compounds with a broad spectrum of action. Four Ni(II) complexes, [Ni( YB )Cl]·2H 2 O (C1) , [Ni( YB )Br]·H 2 O (C2) , [Ni( YB )NO 3 ]·3H 2 O (C3) , [Ni( YB )COOCH 3 ]·2H 2 O (C4) [ HYB = 4-[(1 E )- N -{2-[( Z )-(4-methoxybenzylidene)amino]ethyl}ethanimidoyl]benzene-1,3-diol], were synthesized. Analytical techniques like CHNS analysis, UV–Vis, FT-IR, molar conductance, XRD, 1 H NMR, and TGA/DTA were utilized for characterization. The calculated E HOMO – E LUMO energy gap and global reactivity descriptors of the compounds were performed by DFT calculations. The energy gap (Δ E ) = E HOMO – E HOMO for the studied compounds HYB , C3 , C4 , C1 , and C2 were found to be 1.736, 1.243, 1.221 1.217, and 1.193 eV respectively. The chelated complexes exhibited higher DPPH radical scavenging power than the corresponding free HYB ligand. Amongst the complexes, C2 displayed the highest scavenging ability (IC 50 = 2.59 ± 1.21 μM). Antimicrobial activities of the synthesized compounds were validated against bacterial strains: gram (+) E. faecalis and S. aureus ; gram (−) P. aeruginosa and K. pneumoniae ; and fungi: C. neoformans and C. albicans . C2 exhibited the most inhibition (MIC = 390.6 μg/mL) against P. aeruginosa and E. faecalis , while C1 acted as the most effective compound (MIC = 48.83 μ g/mL) against the fungi strains. The docking study illustrated the highest binding affinity of −7.30 kcal/mol by C2 with P. aeruginosa (PDB: 8BN6 ), and C1 for the C. neoformans with −6.04 kcal/mol (PDB ID: 7T08 ) binding sites. Potential binding modes around the receptor's active sites were predicted by the in silico molecular docking studies. • Functionalized ONN Schiff base ligand from resacetophenone and diamine derivative, and four complexes has been synthesized. • Spectroscopic structural were investigated by CHNS, UV–Vis, FT-IR, molar conductance, XRD, NMR, and TGA/DTA techniques. • Structural optimization of the HYB ligand and metal ( C1 - C4 ) complexes showing the metal-ligand bonds. • The in vitro antioxidant, antibacterial, and antifungal efficacy of the HYB and ( C1 - C4 ) complexes has been investigated. • Potential binding modes around the DNA enzyme receptors active sites were predicted by the in silico docking studies.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".