Virtual Screening of 2-hydroxy-1,4-naphthoquinone Derivatives as Antimitotic Agent using Molegro Virtual Docker on Polo Like Kinase 1

Abstract

Naphthoquinone is one of secondary metabolites that are widespread in nature and found in large amounts [1]. Naphthoquinones are clinically important antitumor drugs containing a quinone moiety, such as anthracyclines, mitoxantrones and saintopin, show excellent anticancer activity [2]. In the previouse studies, Polo like kinase 1 (Plk1) is the preferential target for inhibition of mitotic processing and hence can be chosen as drug target for the treatment of cancer [3]. The aim of the study is lead finding of potential plk1 inhibitor from naphthoquinone derivatives through binding free energy analysis into plk1 using molecular docking. We conducted docking simulation to 50 naphthoquinone derivatives as ligands into plk1 as receptor. The 3D structure of plk1 was downloaded from PDB (PDB ID 3THB). Docking process, the interaction and binding of ligands-protein was done and visualized using Molegro Virtual Docking (MVD). The result showed the predicted docking energy and contact residue which reflected the binding affinities. Somenaphthoquinone derivatives showed reasonably low internal energy binding into Plk1 indicating the docked conformation of the ligands were in their most favorable conformations. It is predicted that naphthoquinone derivative has potency as lead compound to find a new antimitotic candidates for possible therapeutic agents.

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