In silico modeling and in vitro studies in search for new anticancer agents among anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones
DOI:
https://doi.org/10.7124/bc.000AEDKeywords:
anthra[1,2–<em>d</em>][1,2,3]triazine–4,7,12(3<em>H</em>)–triones, <em>in silico</em> study, anticancer agents, melanoma, molecular dockingAbstract
Aim. 9,10–Anthraquinone derivatives are considered as anticancer agents due to their structural versatility and ability to target multiple pathways involved in the cancer cell survival and proliferation. The aim of our work was to identify novel anticancer compounds among anthra[1,2–d][1,2,3]triazine–4,7,12(3H)–triones 22–38 obtained by us earlier [1] using in silico methods and experimental in vitro study. Conclusions. The results of the pdCSM–cancer prediction for anthra[1,2–d][1,2,3]triazine–4,7,12(3H)–triones derivatives were confirmed in the experiments. A promising anthratriazinone derivative was proposed for in–depth studies against melanoma as a potential MEK–1 inhibitor.References
Zvarych V, Stasevych M, Novikov V, Rusanov E, Vovk M, Szweda P, Grecka K, Milewski S. Anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones as a New Class of Antistaphylococcal Agents: Synthesis and Biological Evaluation. Molecules. 2019; 24(24):4581.
Al-Jarf R, de Sá AGC, Pires DEV, Ascher DB. pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties. J Chem Inf Model. 2021; 61(7):3314-22.
Schrödinger Release 2024-1: Maestro, Schrödinger, LLC, New York, NY, 2024.
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2024-09-10
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