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Computational Model of Doxorubicin Conjugate with Docosahexaenoic Acid and Integrin αvβ3 Ligand for Anticancer

Ace Tatang Hidayat, Muhammad Yusuf, Husein Hernadi Bachti, Ajeng Diantini, Achmad Zainuddin.


Doxorubicin (DOX) is one of the most effective drugs for cancer treatment. However, the undesired side effects of DOX towards cardiotoxicity and drug resistance have raised concern about developing the safer medication. Therefore, the potency of DOX can be optimized by conjugating it with the other molecules. Integrin αvβ3 receptor which overexpressed in cancer cells can be used as a target for specific therapeutics. Fatty acids such as docosahexaenoic acid (DHA) is also known to improve the absorption of DOX in the cancer cell. Therefore, for the first time, the possibility of a conjugated drug composed of three components, i.e. DOX, integrin ligand, and DHA, is explored using the computational methods. This study aimed to propose a computational model of DOX conjugate with αvβ3 integrin ligand and DHA using structure-based design approach and to predict the pharmacokinetic properties of each component using in silico method. A peptidomimetic ligand was used as a template to develop new integrin ligand. Molecular docking was used to predict the best binding mode and energy of the ligand to enhance the selectivity of DOX conjugate. In silico pharmacokinetics prediction showed that DHA might improve the overall permeability of DOX in the cancer cell.

Key words: doxorubicin, breast cancer, DHA, integrin αvβ3, computational model

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