Vibrational Spectroscopic Studies of Nitrated Polycyclic Aromatic Hydrocarbons (NPAHs): A Review (1960-2019)

Onchoke, Kefa Karimu

doi:10.1016/j.vibspec.2020.103072

Cited by 5 publications

(3 citation statements)

References 149 publications

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“…TeA has the least number of vibrations and ZEA have the highest number of vibrations. This is due to the structural complexity, the number of functional groups, higher rotational energy, quantized energy, higher electron energy, and congestion at ground state optimization of these compounds [ 33 ]. Figure S1–S11of supporting information shows the IR spectra and collections of vibrational mode assignments for each molecule.…”

Section: Resultsmentioning

confidence: 99%

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Agwupuye

Neji

Louis

et al. 2021

Heliyon

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The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.

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Section: Resultsmentioning

confidence: 99%

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Agwupuye

Neji

Louis

et al. 2021

Heliyon

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“…Las propiedades fisicoquímicas de los nitro-HAPs están relacionadas principalmente con el número de grupos funcional nitro-(NO2), con su peso molecular y con las condiciones meteorológicas del sitio (Bandowe & Meusel, 2017;Nežiková et al, 2020;Onchoke, 2020), los nitro-HAPs con alto peso molecular y mayor número de anillos tienen puntos de fusión y coeficientes de partición altos, presiones de vapor, solubilidad y polaridad bajas, los cuales permiten encontrarlos en fase gaseosa y en partículas atmosféricas, por otra parte, los nitro-HAPs con menor número de anillos tienen una polaridad más alta y son más propensos a ser volátiles (Nežiková et al, 2020;Pöschl, 2005;Sun et al, 2020). Los nitro-HAPs de 3 y 4 anillos o de peso molecular mayor de 247 g mol -1 están casi exclusivamente asociados con las partículas atmosféricas, mientras que los nitro-HAPs de peso molecular menores de 247 g mol -1 están relacionados con la fase gaseosa (Arey et al, 1987;Feilberg et al,2000).…”

Section: Propiedades Fisicoquímicasunclassified

“…Las propiedades fisicoquímicas de los nitro-HAPs determinan el destino, el transporte y la transferencia en el ambiente, así como sus efectos nocivos en la salud humana (Onchoke, 2020).…”

Section: Propiedades Fisicoquímicasunclassified

Variación temporal de nitro-HAPs asociados a partículas PM2.5 en la atmosfera de las ciudades de Cuernavaca y Cuautla

Lupercio¹

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Due to the damage they cause to the health of the population as a result of their composition, PM2.5 is a very important indicator of air quality in urban areas. Some polycyclic aromatic nitro-hydrocarbons (nitro-PAHs) associated with the particles have been observed to be mutagenic and carcinogenic. In order to observe the variation of the concentration at different times of the year, the nitro-HAPs in PM2.5 emitted in the city of Cuernavaca during the period from March 2016 to August 2018 and for Cuautla during the period of April 2017 to December 2018. It is reported that the lowest concentration of nitro-PAHs occurred in the rainy season (LL), with a median of 63.82 pg / m-3 for Cuernavaca and 90.67 pg / m-3 for Cuautla. It was hypothesized that Cuernavaca during the dry-cold season (SF) was the one with the highest concentration of nitro-PAHs, however, no significant difference was found (p <0.05) with respect to the dry-hot season (SC). The median concentrations in the SC and Seseasons were 116.41 pg m-3 and 128.99 pg m-3, respectively. However, in Cuautla significant differences (p <0.05) were observed between the SF and SC periods. Median concentrations for SC were 280.74 pg m-3 and for SF 156.61 pg m-3. 1-Nitronaphthalene, 2-Nitrofentranene, 2-Nitroanthracene, and 2-Nitrofluoranthene were the most abundant compounds present at both sites. Nitro-HaPs showed significant correlations (p <0.05) with relative humidity and wind speed, as well as with some criteria pollutants. 1-Nitronaphthalene, 2-Nitronaphthalene, 2-Nitrofluorene, and 3-Nitrofluoren are classified by IARC as possible carcinogens for humans, these compounds were found in the three seasons in the cities of Cuernavaca and Cuautla.

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The effects of conformation and intermolecular hydrogen bonding on the structure and IR spectra of flutamide; a study based on the matrix isolation technique, ab initio and DFT calculations

Arman

Balci

Akkaya

et al. 2023

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Vibrational Spectroscopic Studies of Nitrated Polycyclic Aromatic Hydrocarbons (NPAHs): A Review (1960-2019)

Cited by 5 publications

References 149 publications

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Variación temporal de nitro-HAPs asociados a partículas PM2.5 en la atmosfera de las ciudades de Cuernavaca y Cuautla

The effects of conformation and intermolecular hydrogen bonding on the structure and IR spectra of flutamide; a study based on the matrix isolation technique, ab initio and DFT calculations

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