A DFT approach on tioguanine: Exploring tio-tiol tautomers, frontier molecular orbitals, IR and UV spectra, and quadrupole coupling constants

Harismah, Kun; Dhumad, Adil Muala; Ibraheem, Heba Salman; Zandi, Hassan Gharayagh; Majeed, Hatem Jameel

doi:10.1016/j.molliq.2021.116018

Cited by 20 publications

(3 citation statements)

References 36 publications

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“…The analysis of the frontier molecular orbitals (FMOs) comprising the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) is fundamental to understanding the chemical reactivity, stability, identification of active sites, and hardness and softness-related features of any molecule [ 62 , 63 , 64 , 65 , 66 ]. The energy difference between these orbitals is referred to as the energy gap or band gap, and it is strongly affected by the substitution pattern present in a molecule.…”

Section: Resultsmentioning

confidence: 99%

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

Hammud

Maache²,

Otaibi

et al. 2022

Molecules

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The corrosion inhibition effect of the three extracts from Harmal roots (HRE), leaves (HLE), and flowers (HFE) were studied for carbon steel corrosion inhibition in 0.25 M H2SO4 solution. The electrochemical impedance study indicated that the three types of extracts decreased corrosion effectively through a charge transfer mechanism. Harmal roots and leaf extracts showed inhibition values of 94.1% and 94.2%, while it was 88.7% for Harmal flower extract at the inhibitor concentration of 82.6 ppm. Potentiodynamic polarization data revealed that Harmal extracts acted through predominant cathodic type inhibition. Both the corrosion current density and corrosion rate decreased significantly in the presence of Harmal extracts compared to blank solution. The corrosion rate (mpy) value was 63.3, 86.1, and 180.7 for HRE, HLE, and HFE, respectively. The adsorption-free energy change ΔGads (kJ·mol−1) values calculated from the Langmuir adsorption isotherm plots were for HRE (−35.08), HLE (−33.17), and HFE (−33.12). Thus, corrosion inhibition occurred due to the adsorption of Harmal extract on the carbon steel surface via the chemisorption mechanism. Moreover, a computational investigation using B3LYP/6-311G++(d,p) basis set in both gaseous and aqueous phases was performed for the major alkaloids (1–8) present in the Harmal extract.

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Section: Resultsmentioning

confidence: 99%

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

Hammud

Maache²,

Otaibi

et al. 2022

Molecules

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“…All computations were performed using the Gaussian09 package [23] software package. Full geometry optimizations were performed using the Density Function Theory (DFT) at the B3LYP exchange-correlation functional using the 6-311+G(d,p) basis set level [24,25].…”

Section: Computational Detailsmentioning

confidence: 99%

Design, synthesis, spectral analysis and molecular docking studies of some cyclic imide as potential anti breast and cervical cancer agents

Essa

Dhumad

2022

ijhs

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A number of cyclic imide derivatives were prepared in this study, using Diels- Alder reaction as a first step between maleic anhydride and anthracene. Use the reaction product as a reactant in the second step with different amines. The prepared cyclic imides were characterized by following the known spectroscopic methods to prove the proposed chemical composition of each of them using Mass, FT-IR, 1HNMR and 13CNMR. The biological activity of the prepared cyclic imides was tested theoretically using molecular docking to prove their efficacy as candidate inhibitors of breast and cervical cancer. The efficacy of prepared cyclic imides as inhibitors and antagonists of breast and cervical cancer, a practical candidate using the MTT assay to measure cellular metabolic activity as an indicator of cell viability, proliferation and cytotoxicity in MCF-7 and HeLa cell lines. Cytotoxic effects were in agreement with the molecular docking calculations, as the prepared cyclic imide derivatives showed good activity in inhibiting breast and cervical cancer cells. The results of MTT assay and molecular docking scores proved that the prepared (11R,15S)-13-(3-nitrophenyl)-9,10-dihydro-9,10-[3,4]epipyrrolo-anthracene-12,14-di one derivative a3 is considered as a potential candidate inhibitor for cervical cancer.

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“…The larger the idea set the higher the calculation, if a large number of functions i.e., a really large basis set is employed to point out the atomic orbitals; we approach the Hartree-Fock limiting energy. However, a very cheap energy is achieved by the Hartree-Fock method [33].…”

Section: Frontier Molecular Orbital Calculation and Application Of Computer System In Computational Chemistrymentioning

confidence: 99%

Application of computational chemistry in chemical reactivity: a review

Chidiebere

Duru

Mbagwu

2021

J. Nig. Soc. Phys. Sci.

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Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations.

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A DFT approach on tioguanine: Exploring tio-tiol tautomers, frontier molecular orbitals, IR and UV spectra, and quadrupole coupling constants

Cited by 20 publications

References 36 publications

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

An Integrated Experimental and Theoretical Studies on the Corrosion Inhibition of Carbon Steel by Harmal Extracts

Design, synthesis, spectral analysis and molecular docking studies of some cyclic imide as potential anti breast and cervical cancer agents

Application of computational chemistry in chemical reactivity: a review

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