Molecular Docking Studies of Novel Thiosemicarbazone-based Indoles as Potential PI3Kα Inhibitors

Author(s): Dima A. Sabbah*, Kamal Sweidan

Journal Name: Letters in Drug Design & Discovery

Volume 14 , Issue 11 , 2017

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Graphical Abstract:


Background: Heterocyclic system is a common structure feature of widely used drugs such as anticancer, anticonvulsant, antieplipeptic, and antiparastic agents.

Methods: Structure-based drug design and Glide docking studies were employed to rationalize the toxicity of a new series of thiosemicarbazone-based indole derivatives against human colon carcinoma (HCT116) cell line.

Results: Glide docking studies showed that the verified compounds fit PI3Kα kinase catalytic site and form H-bonding with K802, Y836, V851, S854, Q859, S919, and D933. The pharmacophore modeling of PI3Kα active inhibitors displayed that verified compounds matched four out of five functionalities of PI3Kα inhibitors.

Conclusion: Our findings suggest that further optimization of the core structure of this series would be beneficial for colon cancer treatment.

Keywords: PI3Kα, glide docking, pharmacophore screening, HCT-116, thiosemicarbazone-based indoles, DNA, RNA.

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Article Details

Year: 2017
Published on: 02 October, 2017
Page: [1252 - 1258]
Pages: 7
DOI: 10.2174/1570180814666170619112647
Price: $65

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