Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation

Heravi, Mohammad Reza Poor; Raissi, Heidar; Hashemzadeh, Hassan; Mohammadifard, Kamal

doi:10.1007/s10450-019-00179-2

Cited by 1 publication

(1 citation statement)

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“…The values of ρ at the BCP of all U-FA complexes were positive, revealing that they were all closed-shell interactions [39]. The large the value of ρ at the BCP revealed the short bond distance and the strong bonding ability [40]. The O-H•••O bond in mode 1c with the largest value of ρ proved the strongest intermolecular hydrogen bond among all U-FA complexes, which was consistent with the previous observations.…”

Section: Resultssupporting

confidence: 90%

Theoretical Researches On Binding Modes and Stability of Hydrogen Bonds Between Uracil and Formic Acid

Tang

Huang

et al. 2021

Preprint

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The hydrogen bond formation with formic acid would affect the complementary pair of bases between uracil and adenine, but the binding modes and spectral properties of hydrogen bonds are still obscure. Density functional theory and time-dependent density functional theory were applied to investigate the intermolecular hydrogen bonds between uracil and formic acid. The reduced density gradient (RDG), bond lengths and vibration absorption frequencies revealed that the most probable uracil-formic acid (U-FA) interaction mode formed in the position c of FA and the site 1 of U, that is, the mode 1c. The theoretical parameters in excited state complexes manifested that the variety of hydrogen bond configurations led to different degrees of strengthening or weakening of molecular interaction. In the implicit solvent (water), the formations of O-H∙∙∙O in the uracil-formic acid complexes were promoted obviously. These theoretical studies would positively affect the researches of life science and medicinal chemistry.

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Section: Resultssupporting

confidence: 90%