Synthesis, characterization and docking study of novel pyrimidine derivatives as anticancer agents

Manal Mohamed Talaat El-Saidi, Ahmed Ali El-Sayed*, Erik Bjerregaard Pedersen, Mohamed Abdelhamid Tantawy, Nadia Ragab Mohamed, Wafaa Ahmed Gad

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

44 Downloads (Pure)

Abstrakt

New compounds 5 and 9 using DNA bases e.g. Adenine 1 and Guanine 6 derivatives have been synthesized. The use of simple methods to synthesize compounds 5 and 9 were done using pyrimidine as an alternative DNA base ring. Another design to synthesize new simple pyrimidine rings utilizing thiourea and ethylcyano acetate to afford 6-amino-2-thiouracil was adopted. The reaction of thiouracil 10 with chloro cyano or chloro ester and ketone, resulted in the formation of adduct compounds 18-21, rather than the formation of compound 17. All the synthesized compounds were subjected to docking study, in order to gain insights into their binding modes against cyclin-dependent protein kinase 2 (CDK-2) that is involved heavily in cell cycle regulation and receptor protein B-cell lymphoma 2 (BCL-2) which is involved in cell apoptosis. These targets were selected based on their key roles in cancer progression via the regulation of the cell cycle and DNA replication. Molecular-docking analyses showed that compound 14e was the best docked ligand against both targets, as it displayed the lowest binding energy, critical hydrogen bonds and hydrophobic interactions with the targets.

OriginalsprogEngelsk
TidsskriftIndonesian Journal of Chemistry
Vol/bind20
Udgave nummer5
Sider (fra-til)1163-1177
ISSN1411-9420
DOI
StatusUdgivet - 2020

Fingeraftryk Dyk ned i forskningsemnerne om 'Synthesis, characterization and docking study of novel pyrimidine derivatives as anticancer agents'. Sammen danner de et unikt fingeraftryk.

Citationsformater