Novel pyridine-heterocycle hybrids: synthesis via Hantzsch and Biginelli reactions, docking simulations, and anticancer activity

RSC Advances 2026 Open access

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Authors: Hadeer M. Diab, Mostafa E. Salem, Ahmed H. M. Elwahy, Mohamed A. Ragheb, Mahmoud A. Noamaan, Faisal K. Algethami, Ismail A. Abdelhamid, Huda K. Mahmoud
DOI: 10.1039/d6ra00243a
Cited by: 2
References: 123

Abstract

. The structure-activity relationship results emphasized the key role of the molecular planarity and sulfur atom substitution. The results from molecular docking, molecular dynamics simulations, and MM/PBSA and MM/GBSA binding free energy calculations indicated a strong binding of compound 7 with EGFR. The results of the EGFR inhibition assay further strengthened the binding of the EGFR with the mentioned compound. The results from the ADME and toxicological analyses indicated a good pharmacokinetic and safety profile for the compound.

Fields of Study & Subjects

Multicomponent Synthesis of Heterocycles Synthesis and Reactivity of Heterocycles Synthesis and biological activity

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
8
Pages
7389–7409
Publication date
1 January 2026
Language
EN