Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors

Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors

Dengue is a potentially deadly disease with no effective drug. An in silico molecular docking was performed using Autodock 4.2.6 to investigate the molecular interactions between protease inhibitors, comprising antibiotic derivatives namely doxycycline (3), rolitetracycline (5) and a non-steroidal a...

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Main Authors: Rufaidah Othman, Rozana Othman, Aida Baharuddin, Nagasundara Ramanan Ramakrishnan, Noorsaadah Abd Rahman, Rohana Yusof, Saiful Anuar Karsani
Format: Article
Language:English
Published: Penerbit Universiti Kebangsaan Malaysia 2017
Online Access:http://journalarticle.ukm.my/11546/
http://journalarticle.ukm.my/11546/
http://journalarticle.ukm.my/11546/1/25%20Rufaidah%20Othman.pdf
id ukm-11546
recordtype eprints
spelling ukm-115462018-04-10T10:01:52Z http://journalarticle.ukm.my/11546/ Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors Rufaidah Othman, Rozana Othman, Aida Baharuddin, Nagasundara Ramanan Ramakrishnan, Noorsaadah Abd Rahman, Rohana Yusof, Saiful Anuar Karsani, Dengue is a potentially deadly disease with no effective drug. An in silico molecular docking was performed using Autodock 4.2.6 to investigate the molecular interactions between protease inhibitors, comprising antibiotic derivatives namely doxycycline (3), rolitetracycline (5) and a non-steroidal anti-inflammatory drug (NSAID), meclofenamic acid (4), against the NS2B-NS3 protease from dengue virus-2 (DENV-2). The non-competitive inhibitor (3) showed lower binding energy (-5.15 kcal/mol) than the predicted competitive inhibitors 4 and 5 (-3.64 and -3.21 kcal/mol, respectively). Structural analyses showed compound 3 that bound to a specific allosteric site, interacted with Lys74, a significant amino acid residue bonded to one of the catalytic triad, Asp75. Compounds 4 and 5 showed direct binding with two of the catalytic triad, His51 and Ser135, hence, predicted to be competitive inhibitors. Penerbit Universiti Kebangsaan Malaysia 2017-10 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/11546/1/25%20Rufaidah%20Othman.pdf Rufaidah Othman, and Rozana Othman, and Aida Baharuddin, and Nagasundara Ramanan Ramakrishnan, and Noorsaadah Abd Rahman, and Rohana Yusof, and Saiful Anuar Karsani, (2017) Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors. Sains Malaysiana, 46 (10). pp. 1865-1875. ISSN 0126-6039 http://www.ukm.my/jsm/english_journals/vol46num10_2017/contentsVol46num10_2017.html
repository_type Digital Repository
institution_category Local University
institution Universiti Kebangasaan Malaysia
building UKM Institutional Repository
collection Online Access
language English
description Dengue is a potentially deadly disease with no effective drug. An in silico molecular docking was performed using Autodock 4.2.6 to investigate the molecular interactions between protease inhibitors, comprising antibiotic derivatives namely doxycycline (3), rolitetracycline (5) and a non-steroidal anti-inflammatory drug (NSAID), meclofenamic acid (4), against the NS2B-NS3 protease from dengue virus-2 (DENV-2). The non-competitive inhibitor (3) showed lower binding energy (-5.15 kcal/mol) than the predicted competitive inhibitors 4 and 5 (-3.64 and -3.21 kcal/mol, respectively). Structural analyses showed compound 3 that bound to a specific allosteric site, interacted with Lys74, a significant amino acid residue bonded to one of the catalytic triad, Asp75. Compounds 4 and 5 showed direct binding with two of the catalytic triad, His51 and Ser135, hence, predicted to be competitive inhibitors.
format Article
author Rufaidah Othman,
Rozana Othman,
Aida Baharuddin,
Nagasundara Ramanan Ramakrishnan,
Noorsaadah Abd Rahman,
Rohana Yusof,
Saiful Anuar Karsani,
spellingShingle Rufaidah Othman,
Rozana Othman,
Aida Baharuddin,
Nagasundara Ramanan Ramakrishnan,
Noorsaadah Abd Rahman,
Rohana Yusof,
Saiful Anuar Karsani,
Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
author_facet Rufaidah Othman,
Rozana Othman,
Aida Baharuddin,
Nagasundara Ramanan Ramakrishnan,
Noorsaadah Abd Rahman,
Rohana Yusof,
Saiful Anuar Karsani,
author_sort Rufaidah Othman,
title Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
title_short Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
title_full Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
title_fullStr Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
title_full_unstemmed Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
title_sort molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors
publisher Penerbit Universiti Kebangsaan Malaysia
publishDate 2017
url http://journalarticle.ukm.my/11546/
http://journalarticle.ukm.my/11546/
http://journalarticle.ukm.my/11546/1/25%20Rufaidah%20Othman.pdf
first_indexed 2023-09-18T20:00:35Z
last_indexed 2023-09-18T20:00:35Z
_version_ 1777406822061178880

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