Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp(2)–sp(2) single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parame...

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Vydáno v:Molecules
Hlavní autoři: Al-Zaqri, Nabil, Suleiman, Mohammed, Al-Ali, Anas, Alkanad, Khaled, Kumara, Karthik, Lokanath, Neartur K., Zarrouk, Abdelkader, Alsalme, Ali, Alharthi, Fahad A., Al-Taleb, Afnan, Alsyahi, Amjad, Warad, Ismail
Médium: Artigo
Jazyk:Inglês
Vydáno: MDPI 2020
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7767059/
https://ncbi.nlm.nih.gov/pubmed/33339423
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25245970
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