Conference
Molecular modeling and design of new PI3K/HDAC dual inhibitors
| العنوان: | Molecular modeling and design of new PI3K/HDAC dual inhibitors |
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| المؤلفون: | Beljkaš, Milan, Kukić, E, Đoković, Nemanja, Oljačić, Slavica |
| المصدر: | PHYSICAL CHEMISTRY 2024, 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry (Proceedings) |
| بيانات النشر: | Society of Physical Chemists of Serbia |
| سنة النشر: | 2024 |
| المجموعة: | FarFaR - Pharmacy Repository (Univ. of Belgrade, Fac. of Pharmacy) |
| مصطلحات موضوعية: | dual targeting, cancer, molecular docking, HDAC, PI3K |
| الوصف: | Phosphatidylinositol 3-kinases (PI3K) are enzymes that play a crucial role in the regulation of cellular processes, and elevated PI3K levels are associated with the pathogenesis of various tumors. Histone deacetylase 6 (HDAC6) plays an important role in tumorigenesis and is therefore an important target for tumor therapy. Previous studies have shown that PI3K and HDAC inhibitors act synergistically against cancer. For this reason, our study focused on the development of dual PI3K/HDAC inhibitors as a new type of anticancer agent. Novel PI3K/HDAC inhibitors were designed by modifying the structure of the pan-PI3K inhibitor copanlisib, using molecular docking to identify moieties that are not involved in essential interactions to inhibit the PI3Kα isoform. These moieties were used to introduce structural features required for inhibition of HDAC6 to achieve a dual PI3K/HDAC inhibitory activity. Based on the identified key interactions with the PI3K and HDAC enzymes, docking scoring values and calculated ADMET properties, compound 4 emerged as the best candidate for further synthesis and evaluation. ; 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 23-27, 2024 Belgrade, Serbia |
| نوع الوثيقة: | conference object |
| اللغة: | English |
| Relation: | info:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS//; https://farfar.pharmacy.bg.ac.rs/handle/123456789/5912 |
| DOI: | 10.46793/Phys.Chem24II.647B |
| الاتاحة: | https://farfar.pharmacy.bg.ac.rs/handle/123456789/5912 https://doi.org/10.46793/Phys.Chem24II.647B |
| Rights: | restrictedAccess ; ARR |
| رقم الانضمام: | edsbas.3008DB8C |
| قاعدة البيانات: | BASE |
| DOI: | 10.46793/Phys.Chem24II.647B |
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