In silico design and synthesis of novel flavonoid derivatives as bioavailable anticancer agents

Ahmed Badreldin Ahmed Maebed

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Type :	Thesis
Subject :	Q Science LB Theory and practice of education
Main Author :	Ahmed Badreldin Ahmed Maebed
Additional Authors :	Abu Bakar Mustafa
Title :	In silico design and synthesis of novel flavonoid derivatives as bioavailable anticancer agents
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Place of Production :	Tanjong Malim
Publisher :	Fakulti Sains dan Matematik
Year of Publication :	2026
Corporate Name :	Perpustakaan Tuanku Bainun
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Abstract : Perpustakaan Tuanku Bainun

The objectives of this study were to review and perform a computational study on previously reported flavonoids as tubulin inhibitors and to design and synthesize new bioavailable flavonoids as anticancer agents targeting tubulin. The Molecular Operating Environment (MOE 2019.0102) software was used for molecular docking (MD) and QSAR studies of reported and newly designed flavonoids. The ADMET and bioavailability studies were performed using the pkCSM online server. New flavonoids were successfully prepared from commercially available hydroxy benzaldehydes and acetophenones using multistep chemical synthesis including alkylation, Claisen Schmidt condensation and cyclization reactions. All intermediates and new flavonoids were purified using silica gel column chromatography, and their chemical structures were confirmed using NMR and LC-MS spectral analysis. The results of this study illustrated that only 14 flavonoids have reported IC50 as tubulin polymerization inhibitors and the MD study showed their binding affinity to the colchicine binding site and identified their important interactions. The QSAR study illustrated the relationship between flavonoids activity and their hydrophobicity. The ADMET study also supports the importance of hydrophobicity to enhance flavonoids bioavailability. The design of new hydrophobic flavonoids was promising to improve tubulin inhibitory activity and bioavailability. For further investigations, it was necessary to synthesize the newly designed flavonoids. The spectroscopic techniques identified and confirmed the chemical structures of 20 newly synthesized flavonoids. In conclusion, twenty new flavonoids were designed and synthesized based on various computational studies to develop active and bioavailable tubulin inhibitors for further biological examinations. This study_s impact on cancer research is expected to reintroduce flavonoids as anticancer tubulin inhibitors.

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