Journal ArticleDOI
A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.
A. Gooch,Natalia Sizochenko,Liudmyla K. Sviatenko,Liudmyla K. Sviatenko,Leonid Gorb,Jerzy Leszczynski +5 more
TLDR
This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches and identifies relationships between electron affinity (ELUMO) and hydrophobicity (log P).Abstract:
Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better understand the mechanism of toxicity of aromatic nitrocompounds and their relationship to humans and the environment. Recent data relate cytotoxicity of nitroaromatic compounds to their single- or two-electron enzymatic reduction. However, mechanisms of animal toxicity could be more complex. This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches. All geometries were optimized with density functional theory (DFT) using the solvation model based on density (SMD) and polarizable continuum model (PCM) solvent model protocols. Quantitative structure–activity/property (QSAR/QSPR) models were developed using descriptors obtained from quantum chemical optimizations as well as the DRAGON software program. The QSAR/QSPR equations developed consist of two to four descriptors. Cor...read more
Citations
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Environmental Science (AS)
TL;DR: In this paper, a written paper of three hours duration carrying 70 marks divided into two parts: part 1 (20 marks) consisting of compulsory short answer questions on the entire syllabus and part 2 (50 marks) will consist of three sections.
Journal ArticleDOI
A systematic review of the evidence for acute tolerance to alcohol – the “Mellanby effect”
TL;DR: The “Mellanby effect” has been demonstrated for subjective intoxication and willingness to drive, both of which are more affected at a stated ethanol concentration when BAC is rising than at the same concentration whenBAC is falling.
Journal ArticleDOI
In vivo toxicity of nitroaromatics: A comprehensive quantitative structure–activity relationship study
TL;DR: The toxicity data of 90 nitroaromatic compounds related to their 50% lethal dose concentration for rats (LD50) were analyzed to develop quantitative structure–activity relationship (QSAR) models, which showed a good predictive ability and provide important input that could be applied in a preliminary assessment of nitroARomatic compounds’ toxicity to mammals.
Journal ArticleDOI
Electrochemical sensor-based barium zirconate on sulphur-doped graphitic carbon nitride for the simultaneous determination of nitrofurantoin (antibacterial agent) and nilutamide (anticancer drug)
Balasubramanian Sriram,Jeena N. Baby,Yung-Fu Hsu,Sea-Fue Wang,Mary George,Pitchaimani Veerakumar,Pitchaimani Veerakumar,King-Chuen Lin,King-Chuen Lin +8 more
TL;DR: In this paper, a rhombic dodecahedral barium zirconate microcrystals decorated on sulphur-doped graphitic carbon nitride (BZO/SCN) composite was prepared by a hydrothermal (HT) method followed by ultrasonication, which was used for the sensitive and selective determination of nitrofurantoin (NFT, an antibacterial agent) and nilutamide (NLT, an anticancer drug).
Journal ArticleDOI
Electrochemical investigations of DNA-Intercalation potency of bisnitrophenoxy compounds with different alkyl chain lengths.
Maria Shakeel,Tehmeena Maryum Butt,Maria Zubair,Humaira M. Siddiqi,Naveed Kauser Janjua,Zareen Akhter,Azra Yaqub,Azra Yaqub,Sadia Mahmood +8 more
TL;DR: Reduced peak current values and positively shifted peak potentials recorded via cyclic voltammetry clearly depicted that bisnitrophenoxy compounds can intercalate with dsDNA and points to the potency of the envisioned drug-like molecules.
References
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Journal ArticleDOI
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Book
Practical Genetic Algorithms
Randy L. Haupt,Sue Ellen Haupt +1 more
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Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Journal ArticleDOI
Continuous surface charge polarizable continuum models of solvation. I. General formalism
TL;DR: A continuous surface charge (CSC) approach is introduced that leads to a smooth and robust formalism for the PCM models and achieves a clear separation between "model" and "cavity" which, together with simple generalizations of modern integral codes, is all that is required for an extensible and efficient implementation of thePCM models.
Journal ArticleDOI
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995 correlation functional (B95), this paper developed two hybrid meta density functional theory (HMDFT) methods, namely MPW1B95 and MPWB1K.
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