Can the Docking Experiments Select the Optimum Natural Bio-macromolecule for Doxorubicin Delivery?
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Can the Docking Experiments Select the Optimum Natural Bio-macromolecule for Doxorubicin Delivery? Heba A. Gad1 • Rania M. Hathout1 Received: 17 June 2020 / Accepted: 7 October 2020 Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The effective entrapment of drugs into nanoparticles is one of the most important features during nanoparticles preparation. The percentage loaded drug into the nanoparticles determines the amount of drug that will reach the site of action and affects the drug release rate. However, wet experiments for the preparation and characterization of nanoparticles consume a lot of time and effort, which should be reduced. The current study investigates the possibility of using molecular dynamics and docking experiments for picking a suitable natural bio-macromolecule for loading doxorubicin into nanoparticles. The docking results of doxorubicin on three bio-macromolecules, namely albumin, hyaluronic acid and surfactin were compared to the loading data obtained from literature. The results revealed that doxorubicin-loading rank gathered from literature correlates well with the obtained docking binding energies. In conclusion, docking experiment provides an excellent tool for selecting an optimum carrier for drug loading. Keywords Doxorubicin Albumin Surfactin Hyaluronic acid Docking Loading
Introduction Chemotherapy for the treatment of solid tumors have many obstacles including high systemic toxicity which causes many side effects and multidrug resistance especially in patients with metastasis. These are the main reason for the failure of cancer treatment [1]. One of the main mechanisms of drug resistance is the increased drug efflux due to many transporters such as adenosine triphosphate binding cassette, which is involved in the efflux and distribution of some drugs such as methotrexate, doxorubicin, actinomycin D, and etoposide [2–4]. Nanoparticles have been explored for the delivery of anticancer drugs for the management of different types of tumors. Previous studies reported the ability of drug loaded nanoparticles to avoid efflux-mediated drug resistance [5]. Moreover, nanoparticles are capable to deliver the drugs and macromolecules specifically to the cancer cells due to the enhanced & Rania M. Hathout [email protected]; [email protected] 1
Department of Pharmaceutics and Industrial Pharmacy, Faculty of Pharmacy, Ain Shams University, African Union Organization Street, Abbassia, 11566 Cairo, Egypt
retention and permeation effect and hence overcome the severe side effects of anticancer drugs by targeting the drug to the tumor site and decrease its distribution to other body organs [6–8]. Nano-sized drug delivery systems for the delivery of chemotherapeutic agents have been fabricated using many bio-macromolecules such as albumin [9, 10], surfactin [11] and hyaluronic acid [1, 12]. Bio-macromolecules offer many advantages for the preparation of nanoparticles owing to
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