The molecular docking of 1,4-naphthoquinone derivatives as inhibitors of Polo-like kinase 1 using Molegro Virtual Docker.
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Date
2014-11
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Abstract
Polo-like kinase 1 (Plk1) is over expressed in many types of human cancers, and has been implicated as an
adverse prognostic marker for cancer patients. Plk1 is localized to its intracellular anchoring sites via its polo-box
domain (PBD). The PBD of Plk1 has a crucial role in proper subcellular localization and mitotic functions of
Plk1. Plk1 is the preferential target for inhibition of the mitotic processing therefore it can be chosen as drug
target for the treatment of cancer. The aim of the study is to find plk1 inhibitor potential from naphthoquinone
derivatives through binding free energy analysis into plk1 using molecular docking. We conducted docking
simulation to naphthoquinone derivatives as ligands into plk1 as receptor. The 3D structure of plk1 was
downloaded from PDB (Code ID:3THB). The structure of ligands and protein were prepared using
ChemBioDrawUltra 12.0. Docking process, the interaction and binding of ligands – protein were done and
visualized using software Molegro Virtual Docking.(MVD). The results showed no hydrogen bonding and
electrostatic interaction between compound NO11(modified naphthoquinone) with Plk1, but this compound have
more steric interaction with Phe 133, Asp 194, Glu 101, Lys 82, Cys 133 and Glu 140 of Plk1. Moldock scores of
compound NO11, is -134.73 kcal/mol. It is predicted that compound NO11 has potency as lead compound to find
a new anticancer candidates for possible therapeutic agents.
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Keywords
naphthoquinone, Polo like kinase-1 docking, molegro virtual docker
Citation
Kusumaningrum Susi, Budianto Emil,Kosela Soleh, Sumaryono Wahono, Juniarti Fifit. The molecular docking of 1,4-naphthoquinone derivatives as inhibitors of Polo-like kinase 1 using Molegro Virtual Docker. Journal of Applied Pharmaceutical Science. 2014 Nov; 4(11): 47-53.