Research Article | Volume: 8, Issue: 4, April, 2018

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

Ace T. Hidayat Muhammad Yusuf Husein H. Bachti Ajeng Diantini Achmad Zainuddin   

Open Access   

Published:  Apr 29, 2018

DOI: 10.7324/JAPS.2018.8401

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. Molecular dynamics showed the stable binding of integrin ligand. In silico pharmacokinetics prediction showed that DHA might improve the overall permeability of DOX in the cancer cell.

Keyword:     Doxorubicin breast cancer DHA integrin αvβ3 a computational model.


Hidayat AT, Yusuf M, Bachti HH, Diantini A, Zainuddin A. Computational Model of Doxorubicin Conjugate with Docosahexaenoic Acid and Integrin αv β3 Ligand for Anticancer. leaves. J App Pharm Sci, 2018; 8(04): 001-006.

Copyright: © The Author(s). This is an open-access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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