Studies on Chemical Reactivity of &amp;lt;i&amp;gt;p&amp;lt;/i&amp;gt;-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

In this paper, we designed the platinum octahedral complex as an anti-cancer drug by applying it to the Gaussian 09W program. The physical properties were calculated using the DFT / B3LYP density function theory for basis sets (LANL2DZ), we also calculated the ultraviolet-visible spectrum (UV), the infrared spectrum (IR), the stability energy, the HOMO and LUMO orbits, the Global properties, and the difference between them and studied the reduction of the octahedral complex to a flat square and its hydrolysis inside the human body, then compared its association with the nitrogenous bases that make up the DNA through nitrogen atom number (N7) and then its association With DNA strand and the results showed that the designed compound achieved high chemical rigidity when linked to methyl. DNA and this indicates its biological effectiveness towards cancer inhibition and compare this result with the well-known treatment against cancer, which is cisplatin, theoretically using the same method and the same basis.

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“…The quantitative description of the hardness (η) An N-electron device with total energy power E can be articulated as (16)…”

Section: Methodsmentioning

confidence: 99%

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Kazim¹,

Khadim

2021

Egypt. J. Chem.

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“…e high stability and chemical inertness are due to the presence of high ionization energy. Global chemical descriptors like chemical potential, electrophilicity, hardness, softness, and electronegativity varies the chemical reactivity of the molecule [27][28][29][30]. All the calculated parameters indicate the high reactive nature of the grown sample.…”

Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 98%

Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

Kanagathara

Thanigaiarasu²,

Sabari

et al. 2022

Advances in Condensed Matter Physics

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The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle, and dihedral angle are determined by DFT methods and are well agreed with the single crystal X-ray diffraction parameters. Theoretical vibrational, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), natural bonding orbital (NBO), and electrostatic potential (ESP) analyses have also been performed. Based on the potential energy distribution (PED), the complete vibrational assignments, analysis, and correlation of the compound’s fundamental modes have been determined. Natural bonding orbital (NBO) analysis is used to evaluate the intramolecular charge transfer and hyper-conjugative interaction of the molecule. B3LYP/6-311++G (d, p) basis set determines the electronic properties such as HOMO–LUMO energies and is used to understand the kinetic stability and chemical reactivity of the studied compound. Molecular electrostatic potential (MEP) is used to investigate the electron density distribution and chemical reactive sites of 3M2VPP. The dipole moment, total polarizability, and the first-order hyperpolarizability calculations have been carried out for the studied molecule. Hirshfeld surface analysis has been done to study the intermolecular interactions in the studied complex.

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“…Electrophilicity index (ω), which reflects the reduction of energy during the maximal flow of electrons between two systems 20 would show us whether the species is capable of charge donation. 21 As a thumb rule, a species with lesser 'ω' would be more reactive and nucleophilic and those with a higher value would go on to become a better electrophilic system. The studies revealed that DHCQ promises to be a better nucleophile while BDCQ showed a better propensity of an electrophile.…”

Section: Frontier Orbital Analysismentioning

confidence: 99%

Hydroxychloroquine Metabolites – An Exploratory Computational Study

Islam¹,

Singh²,

Rushd³

2022

IJPER

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Background: HCQ has been found to provide the immunomodulation that helps to abate the possible cytokine storm response caused by the SARS COVID-19 virus and subsequent failures of major organs. It is also being used historically in treating Malaria and Rheumatoid arthritis and is known to be useful in cancer treatment. However, it shows a half-life of up to 70 days and has severe adverse effects including gastric disorders and retinopathy. Hypothesis: Therefore, we propose to explore some of its metabolites/ intermediates namely Desethyl hydroxychloroquine (DHCQ), Desethyl chloroquine (DCQ), and Bis-desethyl chloroquine (BDCQ) as alternate drug systems with minimized toxicity. Results and Discussion: The structural and spectral studies of these lead compounds to be unraveled using computational modeling and the evaluation of ADME parameters such as absorption, distribution, metabolism, and excretion would be performed using the SwissADME tool to assess the drug-likeness and medicinal chemistry friendliness. The future scope of the work involves the docking studies of these compounds to assess the therapeutic compliance for the treatment of viral infections and rheumatoid arthritis.

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Studies on Chemical Reactivity of <i>p</i>-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

Cited by 11 publications

References 19 publications

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

Hydroxychloroquine Metabolites – An Exploratory Computational Study

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