<i>cis</i>-Dioxomolybdenum(VI) complex of N-<i>o</i>-hydroxyacetophenonene-isonicotinic acid hydrazide as nosocomial anti-infectious agent: experimental and theoretical study

Mir, Jan Mohammad; Roy, Souvik; Vishwakarma, P.K.; Maurya, R. C.

doi:10.1080/22243682.2018.1466727

Cited by 12 publications

(5 citation statements)

References 72 publications

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“…This analysis reveals a crucial feature for the complexation behavior and determination of the reactivity of the molecule. The molecular properties such as reactivity, kinetic stability, chemical potential, optical polarizability, softness-hardness, and electrophilicity were determined by FMO analysis [29][30][31] .…”

Section: Fmos Analysismentioning

confidence: 99%

“…The coordination compounds of this metal play an important role in the treatment of Wilson's disease [3] and hyperglycemia [4] and also show potent anticancer activity [5] . Later, this class of compounds received great interest [6][7][8][9] . Recently, quantum chemistry-based structural analysis has become an acceptable and reliable technique.…”

Section: Introductionmentioning

confidence: 99%

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Experimental and theoretical studies of MoO2(II) complexes based on pyrazoline and hydrazone derived Schiff base

Vishwakarma¹,

Maurya²

2023

J. Res. Chem.

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Both experimental and theoretical chemistry is the preeminent discipline of the chemical sciences. In the striking fascination of this work, we have presented the synthesis and characterization of 4-formyl-3-methyl-1-phenyl-2-pyrazolon-5-one with the isonicotinic acid hydrazide-derived Schiff base H2L and its cis-dioxidomolybdenum(II) complexes [MoO2(L)(CH3OH)] 1 and [MoO2(L)(Hbimd)] 2 (Hbimd: benzimidazole). Characterization was based on spectral methods, which showed that the complexes exhibit neutral monomeric distorted octahedral geometry. The DFT approach was used for the theoretical study of the compounds. Finally, the compounds were evaluated using the Insilco Bioactivity Score and Drug-Likeness using the online server and ADME properties that led to the pharmaceutical chemistry of the compounds. The biological results, both experimental and insilco, are promising for their future use as medicinally relevant compounds.

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Section: Fmos Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical studies of MoO2(II) complexes based on pyrazoline and hydrazone derived Schiff base

Vishwakarma¹,

Maurya²

2023

J. Res. Chem.

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“…The formula mass is comparable with the results obtained from the respective elemental analysis and mass spectrometry. FT-IR spectral results indicate two significant vibrational modes at 1,610 cm −1 and 1,575 cm −1 , for ν CH− −N and ν C− −N , respectively [19,20,27]. Other vibrational signatures important in identifying ν (OH) at 3,429 cm −1 and ν C−O at 1,368 cm −1 are also clear.…”

Section: Structural Evaluation Of the Schiff Basementioning

confidence: 99%

“…Similarly, 13 S4. Figure 1 shows the proposed 2D structure of the compounds in the present investigation along with the structure of the ligand [19,20,27].…”

Section: Structural Evaluation Of the Schiff Basementioning

confidence: 99%

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Formulation, Molecular Charge Topography, and Nosocomial Anti-Infectious Potential of Ruthenium Carbonyl Complex of N-o-Hydroxyacetophenone-Ethylenediamine-N′-o-Vanillin

Mir¹,

Jain²,

Maurya³

2021

J Trans Met Compl

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Nosocomial infections are ranked as the second-largest infections. E. coli is the primary causative agent of this dreadful infection. To develop effective antibiotic substances against hospitalacquired infections, herein a novel carbon monoxide tagged Ru(II) complex of N-o-hydroxyacetophenone-ethylenediamine-N -o-vanillin is reported as an effective antimicrobial agent of its form. In addition to molecular structure elucidation, an explanation has been made about the related charge topography concerning the biological effect. The formulation of the complex based on hyphenated experimentaltheoretical evaluation suggests an octahedral structure. Density functional study was carried out confined to the formalism as B3LYP functional/LanL2DZ basis set for Ru atom and 6-31 g(d,p) for the rest of the atoms. The stable form of geometry and other electron density plots are the prominent inclusions discussed in this work. The primary characterization techniques that have been used for the formulation include elemental analysis, mass spectrometry, nuclear magnetic resonance (C and H), UV-Vis, and FT-IR. The experimentally observed data was validated with theoretical/computational outputs. Both the experimental and theoretical results sound in excellent agreement when compared at each step of the characterization. A suitable trans-octahedral geometry has been suggested for the complex. From the antimicrobial actions against nosocomial E. coli, an MIC value of 30 μM was obtained for the selected compound and hence can be assumed as a standard novel antibiotic substance against nosocomial infections. The respective microbial study has been discussed, keeping in view the microbial growth study, the qualitative and quantitative analysis to add fascination to the work being reported.

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Molybdenum dinitrosyl Schiff base complexes of dehydroacetic acid and thiourea derivatives: DFT‐experimental characterization and nosocomial anti‐infectious implications

Mir

Malik

Khan

et al. 2019

J Chinese Chemical Soc

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Pseudomonas and E. coli microorganisms are linked with hospital acquired urinary infections. Also, Streptococcus and Aspergillus are causative agents of infection generally found associated with cancer. The enduring curiosity to design antibiotic compounds against such bugs has driven our attention to synthesize nitric oxidebound molybdenum complexes of pyrone-thiourea derivative-based Schiff bases directly from molybdate(VI). Structural elucidation of the complexes was carried out based on physicochemical analysis and DFT calculations. Geometric description has shown a suitable cis-octahedral structure for the synthesized complexes. Molecular geometry optimization, theoretical spectroscopy, and electron density plots are the main theoretical insights presented herein. Antimicrobial studies of a representative Schiff base ligand, metal salt (ammonium heptamolybdate tetrahydrate), sodium nitrite (NO containing compound), and two of the synthesized complexes at various concentrations were carried out to find their broad spectrum antibiotic potential as nosocomial infection fighting agents. Also, the biological activity was explained in relation to molecular charge topological parameters obtained from computational investigation.

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cis-Dioxomolybdenum(VI) complex of N-o-hydroxyacetophenonene-isonicotinic acid hydrazide as nosocomial anti-infectious agent: experimental and theoretical study

Cited by 12 publications

References 72 publications

Experimental and theoretical studies of MoO2(II) complexes based on pyrazoline and hydrazone derived Schiff base

Experimental and theoretical studies of MoO2(II) complexes based on pyrazoline and hydrazone derived Schiff base

Formulation, Molecular Charge Topography, and Nosocomial Anti-Infectious Potential of Ruthenium Carbonyl Complex of N-o-Hydroxyacetophenone-Ethylenediamine-N′-o-Vanillin

Molybdenum dinitrosyl Schiff base complexes of dehydroacetic acid and thiourea derivatives: DFT‐experimental characterization and nosocomial anti‐infectious implications

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