Pharmacophore Modelling, Virtual Screening, and Molecular Docking Simulations of Natural Product Compounds as Potential Inhibitors of Ebola Virus Nucleoprotein

Mochammad Arfin Fardiansyah Nasution, Ahmad Husein Alkaff, Ilmi Fadhilah Rizki, Ridla Bakri, Usman Sumo Friend Tambunan

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Ebola virus (EBOV) prevails as a serious public health issue which infected at least 27,000 people and claimed the lives of about 11,000 people in the latest Ebola outbreak in 2014. Although the virus has been known for almost 40 years, currently there is no approved drug for this virus. Hence, the development of a new drug candidate for Ebola is required to anticipate the future outbreak that may happen. In this research, about 229,538 natural product (NP) compounds were retrieved and screened using a computational approach against EBOV nucleoprotein (NP). In the beginning, all NP compounds were screened throughout computational toxicity and druglikeness prediction tests, followed by pharmacophore-based virtual screening and molecular docking simulation to identify their binding affinity and molecular interaction in the RNA-binding groove of EBOV NP. All of the results were compared to 18β-glycyrrhetinic acid, the standard molecule of EBOV NP. In the end, about five NP compounds (UNPD213871, UNPD199951, UNPD124962, UNPD139843, and UNPD147202) were identified to have exciting activities against EBOV NP. Therefore, based on the results of this study, these compounds appeared to have potential inhibition activities against EBOV NP and can be proposed for further in silico and in vitro studies.

Original languageEnglish
Title of host publicationComputational Intelligence Methods for Bioinformatics and Biostatistics - 15th International Meeting, CIBB 2018, Revised Selected Papers
EditorsMaria Raposo, Paulo Ribeiro, Susana Sério, Antonino Staiano, Angelo Ciaramella
PublisherSpringer
Pages166-178
Number of pages13
ISBN (Print)9783030345846
DOIs
Publication statusPublished - 1 Jan 2020
Event15th International Conference on Computational Intelligence Methods for Bioinformatics and Biostatistics, CIBB 2018 - Caparica, Portugal
Duration: 6 Sep 20188 Sep 2018

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume11925 LNBI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference15th International Conference on Computational Intelligence Methods for Bioinformatics and Biostatistics, CIBB 2018
CountryPortugal
CityCaparica
Period6/09/188/09/18

Keywords

  • Ebola virus
  • Ebola virus nucleoprotein
  • Inhibitors
  • Molecular docking
  • Natural product compounds
  • Pharmacophore-based virtual screening

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