Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Ofem, Mbang I.; Ayi, Chinyere A.; Louis, Hitler; Gber, Terkumbur E.; Ayi, Ayi A.

doi:10.1016/j.molliq.2023.122657

Cited by 23 publications

(3 citation statements)

References 53 publications

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“…In the research of sensor materials, the energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are particularly important. [45][46][47] This is because the relevant information acquired through these properties can be used to predict the characteristics of a sensor material. The difference in the energy between the HOMO and LUMO is termed the energy gap.…”

Section: Homo-lumo Analysismentioning

confidence: 99%

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Gber,

Louis,

Ngana

et al. 2023

RSC Adv.

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Section: Homo-lumo Analysismentioning

confidence: 99%

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Gber,

Louis,

Ngana

et al. 2023

RSC Adv.

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“…The spatial distribution of the electron cloud on BagA can give an understanding of how it interacts with the proteins, giving insight into its binding mode. The frontier molecular orbitals (FMO), known as HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital), are the most important factors in defining the kinetic stability and the chemical reactivity of a molecule by showing how efficiently a molecule can transfer charge 86 . Thus, the most reactive regions in a molecule can be predicted using these FMOs.…”

Section: Resultsmentioning

confidence: 99%

Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense

Tanvir,

Ijaz,

Sajid

et al. 2024

Sci Rep

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Among the actinomycetes in the rare genera, Micromonospora is of great interest since it has been shown to produce novel therapeutic compounds. Particular emphasis is now on its isolation from plants since its population from soil has been extensively explored. The strain CR3 was isolated as an endophyte from the roots of Hieracium canadense, and it was identified as Micromonospora chokoriensis through 16S gene sequencing and phylogenetic analysis. The in-vitro analysis of its extract revealed it to be active against the clinical isolates of methicillin-resistant Staphylococcus aureus (MRSA) and Candida tropicalis (15 mm). No bioactivity was observed against Gram-negative bacteria, Escherichia coli ATCC 25922, and Klebsiella pneumoniae ATCC 706003. The Micromonospora chokoriensis CR3 extract was also analyzed through the HPLC-DAD-UV–VIS resident database, and it gave a maximum match factor of 997.334 with the specialized metabolite BagremycinA (BagA). The in-silico analysis indicated that BagA strongly interacted with the active site residues of the sterol 14-α demethylase and thymidylate kinase enzymes, with the lowest binding energies of − 9.7 and − 8.3 kcal/mol, respectively. Furthermore, the normal mode analysis indicated that the interaction between these proteins and BagA was stable. The DFT quantum chemical properties depicted BagA to be reasonably reactive with a HOMO-LUMO gap of (ΔE) of 4.390 eV. BagA also passed the drug-likeness test with a synthetic accessibility score of 2.06, whereas Protox-II classified it as a class V toxicity compound with high LD50 of 2644 mg/kg. The current study reports an endophytic actinomycete, M. chokoriensis, associated with H. canadense producing the bioactive metabolite BagA with promising antimicrobial activity, which can be further modified and developed into a safe antimicrobial drug.

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“…The NBO analysis provides perception on the inter and intramolecular orbital interaction in the complex. [46][47] The NBO analysis also gives insight on the electron density delocalization between the filled donor (Lewis) and unfilled acceptor (non-Lewis) NBO orbital which depict a more stable donor acceptor interaction. [48][49] As presented in figure 2.…”

Section: Natural Bond Interactionsmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Cited by 23 publications

References 53 publications

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

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Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Cited by 23 publications

References 53 publications

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

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Product

Resources

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Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas