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<p>Novel oxidovanadium (IV) complex [VO(AcSH<sub>2</sub>A<sup>1</sup>)<sub>2</sub>] <b>I</b> (where AcSH<sub>2</sub>A<sup>1</sup>, acetylsalicylhydroxamic acid = C<sub>6</sub>H<sub>4</sub>(OCOCH<sub>3</sub>)CONHOH) (<b>HL</b>) has been synthesized by the reaction of VOSO<sub>4</sub>.5H<sub>2</sub>O with (AcSH<sub>2</sub>A<sup>1</sup>) in absolute alcohol and characterized by physicochemical (elemental analysis, molar conductivity) and spectral techniques (FTIR, UV-Visible, Electron Spin Resonance (ESR)) and Mass spectrometry techniques. Density Functional Theory (DFT) calculations with the B3LYP/6-311 + + g(d, p) basis set confirmed a distorted square-pyramidal geometry around the V<sup>IV</sup> centre. The small HOMO-LUMO energy gap (ΔE = 0.2142&#xa0;eV) indicates high chemical reactivity and low stability for the complex. Complex <b>I</b> showed superior antimicrobial activity over <b>HL</b>, notably against <i>S. typhi</i> MIC = 7.84&#xa0;µg/mL), and enhanced antifungal efficacy against <i>R. solani</i> (MIC = 3.90&#xa0;µg/mL). Antibacterial efficacy confirmed by MIC assay was robustly corroborated using the Agar Well Diffusion (Zone of Inhibition (ZOI)) method and demonstrated the complex’s superior activity, yielding the largest ZOI of 20.00&#xa0;mm against <i>S. aureus</i>. A marked enhancement of antioxidant activity (up to 41.4% DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging) was attributed to the facile V<sup>IV</sup> to V<sup>V</sup> oxidation. Electronic absorption studies confirmed a groove binding mode to ct-DNA, with complex <b>I</b> exhibiting marginally higher spontaneous affinity (K<sub>b</sub> = 0.470 × 10<sup>3</sup> M<sup>− 1</sup>). Crucially, Molecular docking on the <i>S. typhi</i> glyceraldehyde 3-phosphate dehydrogenase (<b>PDB ID: 8I7E</b>) protein revealed a significantly high binding affinity for complex (-7.70 Kcal/mol), which is substantially stronger than <b>HL</b> (-5.21 Kcal/mol). further supported the assessment of their potential as therapeutic agents. These integrated results underscore the potent antimicrobial capacity of the complex, which is mechanistically supported by its confirmed DNA binding affinity and significant radical-scavenging activity. This establishes the compound for the strategic development of novel therapeutic agent.</p>

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Multifaceted bioactivity and therapeutic implications of a novel oxidovanadium(IV) complex: an integrated experimental and computational study

  • 期刊论文

  • 发表日期：

    2026年1月16日

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  • Shubham Sharma,
  • Kundan Sharma,
  • Bhanu Priya

摘要

Novel oxidovanadium (IV) complex [VO(AcSH2A1)2] I (where AcSH2A1, acetylsalicylhydroxamic acid = C6H4(OCOCH3)CONHOH) (HL) has been synthesized by the reaction of VOSO4.5H2O with (AcSH2A1) in absolute alcohol and characterized by physicochemical (elemental analysis, molar conductivity) and spectral techniques (FTIR, UV-Visible, Electron Spin Resonance (ESR)) and Mass spectrometry techniques. Density Functional Theory (DFT) calculations with the B3LYP/6-311 + + g(d, p) basis set confirmed a distorted square-pyramidal geometry around the VIV centre. The small HOMO-LUMO energy gap (ΔE = 0.2142 eV) indicates high chemical reactivity and low stability for the complex. Complex I showed superior antimicrobial activity over HL, notably against S. typhi MIC = 7.84 µg/mL), and enhanced antifungal efficacy against R. solani (MIC = 3.90 µg/mL). Antibacterial efficacy confirmed by MIC assay was robustly corroborated using the Agar Well Diffusion (Zone of Inhibition (ZOI)) method and demonstrated the complex’s superior activity, yielding the largest ZOI of 20.00 mm against S. aureus. A marked enhancement of antioxidant activity (up to 41.4% DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging) was attributed to the facile VIV to VV oxidation. Electronic absorption studies confirmed a groove binding mode to ct-DNA, with complex I exhibiting marginally higher spontaneous affinity (Kb = 0.470 × 103 M− 1). Crucially, Molecular docking on the S. typhi glyceraldehyde 3-phosphate dehydrogenase (PDB ID: 8I7E) protein revealed a significantly high binding affinity for complex (-7.70 Kcal/mol), which is substantially stronger than HL (-5.21 Kcal/mol). further supported the assessment of their potential as therapeutic agents. These integrated results underscore the potent antimicrobial capacity of the complex, which is mechanistically supported by its confirmed DNA binding affinity and significant radical-scavenging activity. This establishes the compound for the strategic development of novel therapeutic agent.