DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses

Mahmood, Evan Abdulkareem; Heravi, Mohammad Reza Poor; Khanmohammadi, Azadeh; Mohammadi‐Aghdam, Sarvin; Ebadi, Abdol Ghaffar; Habibzadeh, Sepideh

doi:10.1007/s00894-022-05279-5

Cited by 7 publications

(1 citation statement)

References 71 publications

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“…Quantum descriptors parameters such as ionization potential (IP), electron affinity (EA) chemical potential (μ), chemical hardness (η), chemical softness (σ), and electrophilicity index (ω), were also investigated to ascertain the effectiveness of the drug. According to reported literatures [40][41][42][43] reveal that global hardness (η) is attributed to the stability of complexes therefore such system would be low in reactivity while the reverse is that for global softness (σ) which is attributed to reactivity as a result of low energy gap of complexes. However, decrease in stability and increase in reactivity is as a result of high values of chemical potential (μ).…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 97%

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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Section: Frontier Molecular Orbital Analysismentioning

confidence: 97%