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Computational quest for finding potential Ebola VP40 inhibitors: a molecular docking study = [pencarian pengiraan untuk mencari potensi perencat Ebola VP40: suatu kajian mengedok molekul]

Mohamad Yussoff, Mohamad Ariff and Abdul Hamid, Azzmer Azzar and Abd Hamid, Shafida and Abd Halim, Khairul Bariyyah (2020) Computational quest for finding potential Ebola VP40 inhibitors: a molecular docking study = [pencarian pengiraan untuk mencari potensi perencat Ebola VP40: suatu kajian mengedok molekul]. Sains Malaysiana, 49 (3). pp. 537-544. ISSN 0126-6039

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Abstract

Interaction of Ebola virus matrix protein VP40 with RNA is crucial in the early infection stage to facilitate the transcription of the viral gene. Thus, VP40 is a promising target to inhibit the Ebola virus from spreading. This study aims to identify and optimize ligands that can potentially block the VP40-RNA binding site. A total of 42 compounds from previously studied ligands from the literature were simulated against the RNA binding site using Autodock Vina. The top ten ligands were used as templates for similarity search in ZINC database followed by structured-based virtual screening. Then, the ADME properties of the top compounds were predicted computationally using SwissADME server. Our results showed that Q-96 (ZINC ID: 1338855) is the best docked compound with binding free energy of -7.5 kcal/ mol. The compound also has satisfactory ADME properties prediction with good lipophilicity value, moderate water solubility and high gastrointestinal absorption. Besides, this ligand does not violate any drug likeness rules as well as no PAINS and Brenk alerts, indicate it has the properties as a drug. Thus, it is worth to carry out further investigations on this structure more in silico as well as in vitro and in vivo levels towards finding the treatment for Ebola virus disease. © 2020 Penerbit Universiti Kebangsaan Malaysia.

Item Type: Article (Journal)
Additional Information: 7089/82230
Uncontrolled Keywords: ADME, Ebola virus, Molecular docking: VP40 matrix protein
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
T Technology > TP Chemical technology > TP248.13 Biotechnology
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Science
Kulliyyah of Science > Department of Biotechnology
Kulliyyah of Science > Department of Chemistry
Depositing User: Br Azzmer Azzar Abdul Hamid
Date Deposited: 17 Aug 2020 15:40
Last Modified: 17 Aug 2020 15:40
URI: http://irep.iium.edu.my/id/eprint/82230

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