Influence of the physicochemical and aromatic properties on the chemical reactivity and its relation with carcinogenic and anticoagulant effect of 17β-aminoestrogens

Soriano-Correa, Catalina; Raya, Angélica; Barrientos-Salcedo, Carolina; Esquivel, Rodolfo O.

doi:10.1016/j.chemphys.2014.04.012

Cited by 5 publications

(3 citation statements)

References 42 publications

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“…1 and 4). Other studies carried out in several peptides and biological molecules presenting amino-acyl groups have shown that a smaller value of DE ac represents evidence of a more acidic group [6,39,40]. We observe that the DE ac of the CNS-90 and CNS-180 conformers exhibit the smallest value, whereas the CNS-0 conformer holds the largest value of DE ac within its conformeric family.…”

Section: Resultsmentioning

confidence: 57%

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Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides

et al. 2015

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Section: Resultsmentioning

confidence: 57%

“…Thus, small (DE ac ) values imply a more acidic amide (CON1H2) group [6,39,40]. In addition, proton affinity energies ðDE PA Þ provide a good method for analyzing the basicity of the amino group of the cysteine amino acid, in which a larger value is indicative of a more basic molecule.…”

Section: Computational Detailsmentioning

confidence: 99%

Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides

et al. 2015

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“…According to this theorem ionization potential and electron affinity of a system are equal to the negative value of the energy of the highest occupied molecular orbital (E HO-MO ) and the energy of the lowest unoccupied molecular orbital (E LUMO ). By using the Koopman's theorem these global reactivity descriptors are defined as [36][37][38] ,…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic Structures and Reactivities of COVID-19 Drugs: A DFT Study

Aydogdu¹,

Hatipoğlu²

2022

ACSi

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These days, the world is facing the threat of pandemic Coronavirus Disease 2019 . Although a vaccine has been found to combat the pandemic, it is essential to find drugs for an effective treatment method against this disease as soon as possible. In this study, electronic and thermodynamic properties, molecular electrostatic potential (MEP) analysis, and frontier molecular orbitals (FMOs) of nine different covid drugs were studied with Density Functional Theory (DFT). In addition, the relationship between the electronic structures of these drugs and their biological effectiveness was examined. All parameters were computed at the B3LYP/6-311++g(d,p) level. The Solvent effect was evaluated using conductor-like polarizable continuum model (CPCM) as the solvation model. It was observed that electrophilic indexes were important to understand the efficiencies of these drugs in COVID-19 disease. Paxlovid, hydroxyquinone, and nitazoxanide were found as the most thermodynamically stable molecules. Thermodynamic parameters also demonstrated that these drugs were more stable in the aqueous media. Global descriptors and the reactivity of these drugs were found to be related. Nitazoxanide molecule exhibited the highest dipole moment. The high dipole moments of drugs can cause hydrophilic interactions that increase their effectiveness in an aqueous solution.

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Computational study of substituent effects on the acidity, toxicity and chemical reactivity of bacteriostatic sulfonamides

Soriano-Correa

Barrientos-Salcedo

Francisco‐Márquez

et al. 2018

Journal of Molecular Graphics and Modelling

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Influence of the physicochemical and aromatic properties on the chemical reactivity and its relation with carcinogenic and anticoagulant effect of 17β-aminoestrogens

Cited by 5 publications

References 42 publications

Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides

Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides

Electronic Structures and Reactivities of COVID-19 Drugs: A DFT Study

Computational study of substituent effects on the acidity, toxicity and chemical reactivity of bacteriostatic sulfonamides

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