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Five and six membered heterocyclic rings endowed with azobenzene as dual EGFR^T790M and VEGFR-2 inhibitors: design, synthesis, in silico ADMET profile, molecular docking, dynamic simulation and anticancer evaluations.

ABSTRACT: Novel azobenzene scaffold-joined heterocyclic isoxazole, pyrazole, triazole, and/or triazine moieties have been developed and synthesized utilizing microwave and traditional methods. Our compounds were tested for growth inhibition of A549, MCF-7, HCT-116, and HepG2 tumors by dual targeting the VEGFR-2 and EGFR^T790M enzymes. The suggested compound's manner of binding with EGFR^T790M and VEGFR-2 active sites was explored through molecular design and MD modeling. The information from the results of the biological screening and the docking studies was highly correlated. The A549 cell line was the one that responded to the novel compound's effects most effectively. Having IC₅₀ values of 5.15, 6.37, 8.44 and 6.23 μM, respectively, 14 was the most effective derivat

SUBMITTER: Anwer KE

PROVIDER: S-EPMC10695193 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature

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Five and six membered heterocyclic rings endowed with azobenzene as dual EGFR^T790M and VEGFR-2 inhibitors: design, synthesis, in silico ADMET profile, molecular docking, dynamic simulation and anticancer evaluations.

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Five and six membered heterocyclic rings endowed with azobenzene as dual EGFRT790M and VEGFR-2 inhibitors: design, synthesis, in silico ADMET profile, molecular docking, dynamic simulation and anticancer evaluations.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Five and six membered heterocyclic rings endowed with azobenzene as dual EGFR^T790M and VEGFR-2 inhibitors: design, synthesis, in silico ADMET profile, molecular docking, dynamic simulation and anticancer evaluations.