Article detail · 2023
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: An in vitro and in silico studies
- Year
- 2023
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Molecular Simulation
- Catalog match (ISSN) Molecular Simulation
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
In here, a series of pyrimidin-(1(2H)-yl)acetamide and pyrimidin-(1(2H)-yl)isophthalimide derivatives were synthesised according to literature. The cytotoxic activity properties of these molecules were screened against human cancer cell lines as in vitro. The results demonstrated that these molecules had moderate effects on cancer cell lines for 48 h. The binding potential of the relatively active compound, ZF1, towards CDK1 (cyclin-dependent kinase 1) was investigated through molecular docking. The stability of the enzyme-ZF1 complex procured from the molecular docking was assessed through molecular dynamics (MD) simulation. Then, the electrochemical properties of the synthesised compounds were computed through density functional theory (DFT) studies. Computational pharmacokinetic analysis was also performed. The computational studies revealed that ZF1 could bind to CDK1 but its binding potential was less than the standard drug. The MD simulation exhibited that the compound could be stable inside the binding region during the simulation period. ZP3 is predicted to have the highest chemical stability among the synthesised compounds. Furthermore, the computational pharmacokinetic study revealed that ZP1, ZP2, and ZP3 had drug-like properties.
Topics
Citations
OpenAlex cited_by_count. Not a WoS or Scopus citation count; those sources have no separate column here.
35 citations
OpenAlex cited_by_count (cache / database)
85 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
- Synthesis of new two 1,2-disubstituted benzimidazole compounds: their in vitro anticancer and in silico molecular docking studies 2024
- Synthesis, spectral characterization, antioxidant and antidiabetic activities of transition metal complexes of 4-aminoantipyrine: experimental and theoretical studies 2025
- Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells 2024
- Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells 2024
- Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells 2024
- Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells 2024
- Isolation and characterization of thymoquinone from Nigella sativa essential oil: antioxidant and antibacterial activities, molecular modeling studies, and cytotoxic effects on lung cancer A549 cells 2024
- Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies 2024
- Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies 2024
- Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts 2023