DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound
“…Also, this shows the high rigidity of the molecule. Since it exhibits high intensity peak, it can show fluorescent effects and hence can be used as photosensitizer against cancer cells thereby contributing to the cancer treatment [ 44 ]. Fig.…”
“…Also, this shows the high rigidity of the molecule. Since it exhibits high intensity peak, it can show fluorescent effects and hence can be used as photosensitizer against cancer cells thereby contributing to the cancer treatment [ 44 ]. Fig.…”
“…On the other hand, ARG48 makes another conventional hydrogen bond with the hydrogen atoms, respectively, exhibiting lengths of 2.0 A°. The compound carbon-hydrogen bond has one H-donor hydrogen bond with the hydrogen, located at distances of 2.76 A°, respectively [ 92 ]. Additionally, a pi-sigma interaction is observed at a distance of 3.52 A° [ 93 ].…”
“…Following the initial docking, additional precision (XP) was applied in the redocking phase, with default cutoff thresholds. Ligand Docking scores were computed using the default scoring function [ 19 ].…”
This study focuses on the synthesis of novel vinpocetine derivatives (2–25) and their biological evaluation. The chemical structures of the synthesized compounds were fully characterized using techniques such as 1H NMR, 13C NMR, and HRMS. The inhibitory activity of the synthesized compounds on PDE1A was evaluated, and the results revealed that compounds 3, 4, 5, 12, 14, 21, and 25 exhibited superior inhibitory activity compared to vinpocetine. Compound 4, with a para-methylphenyl substitution, showed a 5-fold improvement in inhibitory activity with an IC50 value of 3.53 ± 0.25 μM. Additionally, compound 25, with 3-chlorothiazole substitution, displayed an 8-fold increase in inhibitory activity compared to vinpocetine (IC50 = 2.08 ± 0.16 μM). Molecular docking studies were conducted to understand the binding models of compounds 4 and 25 within the active site of PDE1A. The molecular docking study revealed additional binding interactions, such as π–π stacking and hydrogen bonding, contributing to the enhanced inhibitory activity and stability of the ligand–protein complexes. Overall, the synthesized vinpocetine derivatives demonstrated promising inhibitory activity on PDE1A, and the molecular docking studies provided insights into their binding modes, supporting further development of these compounds as potential candidates for drug research and development.
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