Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents

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...

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Autores principales:	Manal Mohamed Talaat El-Saidi, Ahmed Ali El-Sayed, Erik Bjerregaard Pedersen, Mohamed Abdelhamid Tantawy, Nadia Ragab Mohamed, Wafaa Ahmed Gad
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	dna guanidine adenine 6-aminothiouracil hydrazonoyl halides thiadiazole phenylisocyanate molecular docking Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/1c908f0187b34998b8860e0523c3b79b
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spelling	oai:doaj.org-article:1c908f0187b34998b8860e0523c3b79b2021-12-02T11:27:25ZSynthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents1411-94202460-157810.22146/ijc.50582https://doaj.org/article/1c908f0187b34998b8860e0523c3b79b2020-07-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/50582https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578New 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.Manal Mohamed Talaat El-SaidiAhmed Ali El-SayedErik Bjerregaard PedersenMohamed Abdelhamid TantawyNadia Ragab MohamedWafaa Ahmed GadDepartment of Chemistry, Universitas Gadjah Madaarticlednaguanidineadenine6-aminothiouracilhydrazonoyl halidesthiadiazolephenylisocyanatemolecular dockingChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 5, Pp 1163-1177 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	dna guanidine adenine 6-aminothiouracil hydrazonoyl halides thiadiazole phenylisocyanate molecular docking Chemistry QD1-999
spellingShingle	dna guanidine adenine 6-aminothiouracil hydrazonoyl halides thiadiazole phenylisocyanate molecular docking Chemistry QD1-999 Manal Mohamed Talaat El-Saidi Ahmed Ali El-Sayed Erik Bjerregaard Pedersen Mohamed Abdelhamid Tantawy Nadia Ragab Mohamed Wafaa Ahmed Gad Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
description	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.
format	article
author	Manal Mohamed Talaat El-Saidi Ahmed Ali El-Sayed Erik Bjerregaard Pedersen Mohamed Abdelhamid Tantawy Nadia Ragab Mohamed Wafaa Ahmed Gad
author_facet	Manal Mohamed Talaat El-Saidi Ahmed Ali El-Sayed Erik Bjerregaard Pedersen Mohamed Abdelhamid Tantawy Nadia Ragab Mohamed Wafaa Ahmed Gad
author_sort	Manal Mohamed Talaat El-Saidi
title	Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
title_short	Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
title_full	Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
title_fullStr	Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
title_full_unstemmed	Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents
title_sort	synthesis, characterization and docking study of novel pyrimidine derivatives as anticancer agents
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/1c908f0187b34998b8860e0523c3b79b
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Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents

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