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Virtual screening of novel reversible inhibitors for marine alkaline protease MP

文献类型： 外文期刊

作者： Ji, Xiaofeng 1 ; Zheng, Yuan 1 ; Wang, Wei 1 ; Sheng, Jun 1 ; Hao, Jianhua 1 ; Sun, Mi 2 ;

作者机构： 1.Chinese Acad Fishery Sci, Yellow Sea Fisheries Res Inst, Key Lab Sustainable Utilizat Marine Fisheries Res, Minist Agr,Qingdao Key Lab Marine Enzyme Engn, Qingdao 266071, Peoples R China

2.Chinese Acad Fishery Sci, Yellow Sea Fisheries Res Inst, Key Lab Sustainable Utiliza

关键词： Marine alkaline protease;Reversible inhibitor;Virtual screening

期刊名称：JOURNAL OF MOLECULAR GRAPHICS & MODELLING （ 影响因子：2.518； 五年影响因子：2.293 ）

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收录情况： SCI

摘要： Marine alkaline protease (MP,~2 accession no. ACY25898) is produced by a marine bacterium strain isolated from Yellow Sea sediment in China. Previous research has shown that this protease is a cold-adapted enzyme with antioxidant activity that could be used as a detergent additive. Owing to its instability in the liquid state, MP's application in liquid detergents was limited. Therefore, the discovery of reversible MP inhibitors to stabilize the protease was imperative. Here, we used the X-ray structure of MP and recompiled AutoDock 4.2 with refined Zn~(2+) characters to screen the free chemical database ZINC. After completing the docking procedure, we applied strategies including the "initial filter", consensus scoring and pharmocophore model to accelerate the process and improve the virtual screening success rate. The "initial filter" was built based on the docking results of boronic acid derivatives validated as reversible inhibitors of MP by our previous studies. Finally, ten compounds were purchased or synthetized to test their binding affinity for MP. Three of the compounds could reversibly inhibit MP with apparent Ki values of 0.8-1.2 mmol. These active compounds and their binding modes provide useful information for understanding the molecular mechanism of reversible MP inhibition. The results may also serve as the foundation for further screening and design of reversible MP inhibitors.

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