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Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents

Chemistry Central Journal. 2017;11(1):1-12 DOI 10.1186/s13065-017-0272-6


Journal Homepage

Journal Title: Chemistry Central Journal

ISSN: 1752-153X (Online)

Publisher: BMC

LCC Subject Category: Science: Chemistry

Country of publisher: United Kingdom

Language of fulltext: English

Full-text formats available: PDF, HTML, ePUB



Danah S. Al-Shamary (Women Students-Medical Studies & Sciences Sections, Department of Chemistry, College of Science, King Saud University)

Monirah A. Al-Alshaikh (Women Students-Medical Studies & Sciences Sections, Department of Chemistry, College of Science, King Saud University)

Nabila Abdelshafy Kheder (Department of Chemistry, Faculty of Science, Cairo University)

Yahia Nasser Mabkhot (Department of Chemistry, College of Science, King Saud University)

Syed Lal Badshah (Department of Chemistry, Islamia College University Peshawar)


Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 12 weeks


Abstract | Full Text

Abstract Background The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc. Results We evaluated the previously synthesized quinazoline derivatives 1–3 for their anticancer activities against three cancer cell lines (HepG2, MCF-7, and HCT-116). Among the tested compounds, quinazolines 1 and 3 were found to be more potent than the standard drug Vinblastine against HepG2 and MCF-7 cell lines. All the tested compounds had less antioxidant activity and did not exhibit any anticonvulsant activity. Also, molecular docking studies were performed to get an insight into the binding modes of the compounds with human cyclin-dependent kinase 2, butyrylcholinesterase enzyme, human gamma-aminobutyric acid receptor. These compounds showed better docking properties with the CDK2 as compared to the other two enzymes. Conclusions The overall study showed that thioxoquinazolines are suitable antitumor agents and they should be explored for other biological activities. Modification in the available lot of quinazoline and synthesis of its novel derivatives is essential to explore the potential of this class of compounds. The increase in the threat and with the emergence of drug resistance, it is important to explore and develop more efficacious drugs.