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

Danah S. Al-Shamary,Nabila Abdelshafy Kheder,Monirah A. Al-Alshaikh,Syed Lal Badshah,Yahia Nasser Mabkhot

doi:10.1186/s13065-017-0272-6

Abstract

BackgroundThe quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc.ResultsWe 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.ConclusionsThe 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.

Highlights

The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc
The quinazoline moiety containing compounds is of considerable medicinal importance because of their diverse biological activities
The viability values and IC50 of quinazolines 1–3 against the three tested cell lines are presented in Figs. 2, 3, 4 and Table 1, respectively

Summary

Introduction

The quinazoline are an important class of medicinal compounds that possess a number of biological activities like anticancer, anticonvulsant and antioxidant etc. The quinazoline moiety containing compounds is of considerable medicinal importance because of their diverse biological activities. The anticancer activities of quinazolines against different cancer cell lines were reported by different research groups [34,35,36]. Cancer is one of the devastating and most common life-threatening disease representing a major health problem in both developed and developing countries for the past several decades

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Conclusion