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Keshavarz, Fatemeh, Alavianmehr, Mohammad Mehdi, Yousefi, Reza. (1391). Molecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin. , 1(2), 65-73. doi: 10.22099/mbrc.2013.628
Fatemeh Keshavarz; Mohammad Mehdi Alavianmehr; Reza Yousefi. "Molecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin". , 1, 2, 1391, 65-73. doi: 10.22099/mbrc.2013.628
Keshavarz, Fatemeh, Alavianmehr, Mohammad Mehdi, Yousefi, Reza. (1391). 'Molecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin', , 1(2), pp. 65-73. doi: 10.22099/mbrc.2013.628
Keshavarz, Fatemeh, Alavianmehr, Mohammad Mehdi, Yousefi, Reza. Molecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin. , 1391; 1(2): 65-73. doi: 10.22099/mbrc.2013.628

Molecular dynamics simulation and docking studies on the binding properties of several anticancer drugs to human serum albumin

Molecular Biology Research Communications
مقاله 4، دوره 1، شماره 2، اسفند 2012، صفحه 65-73    اصل مقاله (922.37 K)
نوع مقاله: Original article
شناسه دیجیتال (DOI): 10.22099/mbrc.2013.628
نویسندگان
Fatemeh Keshavarz1؛ Mohammad Mehdi Alavianmehr2؛ Reza Yousefi* 3
1Department of Chemistry, Shiraz University of Technology, Shiraz 71555-313, Iran
2Department of Chemistry, Shiraz University of Technology, Shiraz 71555-313, Iran.
3Protein Chemistry Laboratory (PCL), Department of Biology, Shiraz University, Shiraz 71454, Iran.
چکیده
Disposition and transportation of anticancer drugs by human serum albumin (HSA) affects their bioavailability, distribution and elimination. In this study, the interaction of a set of anticancer drugs with HSA was investigated by molecular dynamics and molecular docking simulations. The drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. The results displayed the ability of cavity 1, located in the cleft between domains I and III, to potentiate as the principal binding site of all tested drugs. This cavity provides a large space without any effective steric hindrance and induces the stability of the drugs in their binding sites by short and long ranged interactions with the accessible residues. Yet, specific structural features may lead some drug configurations to advance stronger interactions with cavities other than cavity 1. Also, the small volume and position of some cavities i.e. cavities 3, 5-10 involve penetration, small molecular volume and specific geometry which consequently force most drugs out of the corresponding binding sites.  Therefore, the steric factor seems to play the most important role in the transportation of drugs by HSA.
کلیدواژه‌ها
Anticancer drugs؛ Human serum albumin؛ Molecular dynamics simulation؛ Molecular docking؛ Cavities
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