Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus

作     者：V.Karthick N.Nagasundaram C.George Priya Doss Chiranjib Chakraborty R.Siva Aiping Lu Ge Zhang Hailong Zhu Karthick V.;Nagasundaram N.;Priya Doss C. George;Chakraborty Chiranjib;Siva R.;Lu Aiping;Zhang Ge;Zhu Hailong

作者机构：School of Chinese MedicineHong Kong Baptist UniversityKowloon TongHong Kong Department of Integrative BiologySchool of Biosciences and TechnologyVIT UniversityVelloreTamil NaduIndia Department of BioinformaticsSchool of Computer and Information SciencesGalgotias UniversityNoidaIndia Department of BiotechnologySchool of Biosciences and TechnologyVIT UniversityVelloreTamil NaduIndia 

出 版 物：《Infectious Diseases of Poverty》 (贫困所致传染病（英文）)

年 卷 期：2016年第5卷第1期

页      面：97-106页

核心收录：

学科分类：1004[医学-公共卫生与预防医学(可授医学、理学学位)] 1002[医学-临床医学] 1001[医学-基础医学(可授医学、理学学位)] 100401[医学-流行病与卫生统计学] 10[医学] 

基　　金：supported by the Research Grants Council of Hong Kong Faculty Research Grant[FRG2/14-15/063]. 

主　　题：Ebola VP40 Traditional Chinese Medicine Database Molecular docking Molecular dynamics 

摘      要：Background:The Ebola virus is highly pathogenic and destructive to humans and other primates.The Ebola virus encodes viral protein 40(VP40),which is highly expressed and regulates the assembly and release of viral particles in the host cell.Because VP40 plays a prominent role in the life cycle of the Ebola virus,it is considered as a key target for antiviral treatment.However,there is currently no FDA-approved drug for treating Ebola virus infection,resulting in an urgent need to develop effective antiviral inhibitors that display good safety profiles in a short duration.Methods:This study aimed to screen the effective lead candidate against Ebola infection.First,the lead molecules were filtered based on the docking score.Second,Lipinski rule of five and the other drug likeliness properties are predicted to assess the safety profile of the lead candidates.Finally,molecular dynamics simulations was performed to validate the lead compound.Results:Our results revealed that emodin-8-beta-D-glucoside from the Traditional Chinese Medicine Database(TCMD)represents an active lead candidate that targets the Ebola virus by inhibiting the activity of VP40,and displays good pharmacokinetic properties.Conclusion:This report will considerably assist in the development of the competitive and robust antiviral agents against Ebola infection.