Article detail · 2023
Design, Synthesis, Cytotoxic Activity, and In Silico Studies of New Schiff Bases Including Pyrimidine Core
- Year
- 2023
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- article
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Abstract
OpenAlex · English
Abstract In here, two new Schiff base molecules (3 and 4) were synthesized from the condensation reaction of 1‐amino‐5‐benzoyl‐4‐phenylpyrimidine‐2(1 H )‐one (1) and 1‐amino‐5‐(4‐methylbenzoyl)‐4‐ p ‐tolylpyrimidin‐2(1 H )‐one (2) with 4‐bromobenzaldehyde. These molecules were completely characterized by IR, NMR, and HR‐MS. Moreover, molecule 4 was determined by single crystal x‐ray diffraction (SC‐XRD) patterns. The crystallographic analysis revealed that molecule 4 crystallizes in the monoclinic system, space group P2 1 /c. The molecules were screened in colon, lung and liver cell lines. The results showed that molecule 4 had cytotoxic activity in all screened cancer cell lines. Molecular docking studies of molecules 3 and 4, which were synthesized experimentally and whose cytotoxic activities were examined, were carried out with in silico approaches. Binding parameter values and active binding sites were determined by interacting the compounds with EGFR (PDB ID : 1M17) and VEGFR‐2 (PDB ID : 4ASD) crystal structures, respectively, in molecular docking. In addition, the theoretical pharmacokinetic properties of compounds 3 and 4 were evaluated using ADME analysis.
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14 citations
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20 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
- Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: an in vitro and in silico studies 2023
- Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: An in vitro and in silico studies 2023
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- Schiff base derivatives against monkeypox virus: Synthesis, in silico, MM-GBSA and SAR properties 2024
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- Synthesis, molecular docking, and antiproliferative activity studies of bromine bearing Schiff bases 2025
- Synthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1-(2-bromobenzylideneamino)- 5-(4-methylbenzoyl)-4-p-Tolylpyrimidin- 2(1H)-One (BAMTP) 2025
- Synthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1-(2-bromobenzylideneamino)- 5-(4-methylbenzoyl)-4-p-Tolylpyrimidin- 2(1H)-One (BAMTP) 2025
- Antiquorum Sensing Effect, Theoretical, and X‐Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus 2024