Synthesis, docking, and biological evaluation of novel 1-benzyl-4-(4-(R)-5-sulfonylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-2-ones as potential nootropic agents

Semenets, Anton; Suleiman, Marharyta M.; Fedosov, A. I.; Shtrygol, S. Yu.; Havrylov, Ihnat O.; Mishchenko, Mariia V.; Kovalenko, Sergiy M.; Georgiyants, Victoriya; Perekhoda, Lina

doi:10.1016/j.ejmech.2022.114823

Cited by 10 publications

(3 citation statements)

References 22 publications

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“…The structural details and data of the target protein were obtained from the Protein Data Bank (PDB‐ID=3R6W) [76] . based on the PASS study the 3R6W protein was selected, the PASS study results are shown in Table 9.…”

Section: Resultsmentioning

confidence: 99%

“…The structural details and data of the target protein were obtained from the Protein Data Bank (PDB-ID = 3R6W). [76] based on the PASS study the 3R6W protein was selected, the PASS study results are shown in Table 9. The process of docking involves the interaction between a flexible protein-ligand complex and a receptor molecule, often a protein, to identify and evaluate favourable interactions between these molecular entities.…”

Section: Molecular Dockingmentioning

confidence: 99%

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Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Elangovan,

Sowrirajan,

Arumugam

et al. 2024

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A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1,7,7‐trimethylbicyclo [2.2.1] heptan‐2‐ylidene) amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor and sulfadiazine. The synthesized Schiff‐base was characterized by FT‐IR, 1H and 13C NMR spectroscopic analyses. The HOMO, LUMO, MEP, chemical reactivity parameters, and NBO were calculated using the WB97XD/cc‐pVDZ basis set. For better understanding, the electronic absorption and emission of the compound were recorded using UV‐Vis and fluorescence spectra. Molecular docking simulations were investigated between ligand (compound) and target protein. The computational results correlate well with observed values. The frontier molecular orbital energy gap (3.78 eV) revealed that the studied molecule has higher polarizability and chemical reactivity with lower kinetic stability. In addition, compound showed the highest binding score −5.72 kcal/mol, which was confirmed by a molecular docking simulation.

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Section: Resultsmentioning

confidence: 99%

Section: Molecular Dockingmentioning

confidence: 99%

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Elangovan,

Sowrirajan,

Arumugam

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

“…The residue ARG51 exhibits an Amide-Pi Stacked contact with oxygen and nitrogen atoms, whereas ARG51 forms a hydrophobic pi-alkyl connection with the center at distances of 3.80 A°, respectively. The ARG48, CYS86, and VAL88 establish three hydrophobic alkyl interactions with ring centers, denoted at distances of 3.65, 4.19, and 4.68 (Å), respectively [ 94 ]. The computational analysis of molecular docking indicates that the chemical being studied demonstrates a highly favorable binding energy of −7.92 kcal/mol.…”

Section: Resultsmentioning

confidence: 99%