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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Penerbit Universiti Kebangsaan Malaysia
2017
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| Online Access: | http://journalarticle.ukm.my/11546/ http://journalarticle.ukm.my/11546/1/25%20Rufaidah%20Othman.pdf |
| _version_ | 1848812761370329088 |
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| author | Rufaidah Othman, Rozana Othman, Aida Baharuddin, Nagasundara Ramanan Ramakrishnan, Noorsaadah Abd Rahman, Rohana Yusof, Saiful Anuar Karsani, |
| author_facet | Rufaidah Othman, Rozana Othman, Aida Baharuddin, Nagasundara Ramanan Ramakrishnan, Noorsaadah Abd Rahman, Rohana Yusof, Saiful Anuar Karsani, |
| author_sort | Rufaidah Othman, |
| building | UKM Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T00:07:26Z |
| format | Article |
| id | oai:generic.eprints.org:11546 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T00:07:26Z |
| publishDate | 2017 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org: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 |
| 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 |
| title | 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_short | 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 |
| url | http://journalarticle.ukm.my/11546/ http://journalarticle.ukm.my/11546/ http://journalarticle.ukm.my/11546/1/25%20Rufaidah%20Othman.pdf |