Study of the acid-base behavior and copper(II) complexing properties of uracil- and hypoxanthine-derived nucleotides in aqueous solution

Casassas, E.; Gargallo, Raimundo; Giménez, Isaac; Izquierdo‐Ridorsa, A.; Tauler, R.

doi:10.1016/0162-0134(94)85005-4

Cited by 22 publications

(2 citation statements)

References 17 publications

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“…The natural occurring of tautomerizations is very important process which is significant for the molecule being with biochemical and pharmacological applications [9,10]. When Heterocycles is supposed to have heteronuclear atoms, it can be acted as an ideal ligand which is able to delocalize and thereby stimulate resonance hybridization to interact with strong intermediate to produce the sensitive antimalarial drugs [11,12]. Hypoxanthine is also a nutrient additive for a variety of cell culture applications by which it involves bacterial, parasite (Plasmodium falciparum) and animal cells.…”

Section: Introductionmentioning

confidence: 99%

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Susithra¹,

Ramalingam²,

Periandy

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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The structural properties of Hypoxanthine compound related to molecular dynamic activity have been ornately interpreted in this methodical research work. The FT-IR, FT-Raman, NMR and UV-Visible spectral analysis has been carried out and the obtained results were validated using theoretical tools. The tautomerism of the compound has been monitored while analyzing the molecular structure regarding to describe unknown properties and applications. The displacement of chemical shift of core carbons in pyrimidine and Imidazole rings by the injection of @ O atom and the mechanism customized to induce chemical properties were interpreted. The electronic degeneracy pathway in the interaction orbitals was discussed by viewing the frontier molecular overlapping. The involvement of CT-complex transitions in non bonding molecular orbitals has been inspected. The QSAR properties, Ligand efficiency (LE), Lipophilic Efficiency (LipE), were calculated and reported for explaining biological activity of Hypoxanthine. The drug and biological activity of the present compound was interpreted and the capability of suitable applications has been interpreted. The VCD spectrum for the measurement of toxicity level was simulated and the rate of masking was examined.

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Section: Introductionmentioning

confidence: 99%

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Susithra¹,

Ramalingam²,

Periandy

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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“…This work is part of a wider study concerning the interpretation of metal ions and proton interactions with nucleic acids and their constituents in aqueous solution under physiological conditions (37 °C and 0.15 M ionic strength). − The study of equilibria between metal ions and macromolecular ligands is a field of great interest, owing to its environmental and biological importance. This study, however, is hindered by the fact that the law of mass action ruling the equilibria is valid only separately for each of the reaction sites of the macromolecule, and several additional or secondary effects must be considered.…”

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confidence: 99%

Application of Eigenstructure Tracking Analysis and SIMPLISMA to the Study of the Protonation Equilibria of cCMP and Several Polynucleotides

et al. 1996

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The application of eigenstructure tracking analysis (ETA) and SIMPLISMA for the investigation of the protonation equilibria of a monomer and several polynucleotides is proposed. Both approaches have been applied in the pH and in the wavelength direction to the spectroscopic data matrices obtained in the study of each equilibrum. ETA provides information about the number of components in the system, their evolution along the titration, and the local rank. SIMPLISMA is also used to obtain the number of compounds in the system, the concentration profiles, and the unit spectrum of each compound. The results obtained with SIMPLISMA and those obtained previously with the alternating least-squares approach are compared.

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Density functional study of neutral allopurinol tautomeric forms

Costas¹,

Acevedo‐Chávez²

1999

J. Comput. Chem.

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Study of the acid-base behavior and copper(II) complexing properties of uracil- and hypoxanthine-derived nucleotides in aqueous solution

Cited by 22 publications

References 17 publications

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Application of Eigenstructure Tracking Analysis and SIMPLISMA to the Study of the Protonation Equilibria of cCMP and Several Polynucleotides

Density functional study of neutral allopurinol tautomeric forms

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