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Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]

Nasopharyngeal cancer is the fifth most common cancer among males in Malaysia between the ages of 25-59.Epstein-Barr virus is an established cause of nasopharyngeal cancer through an excess upregulation of Murine Double Minute 2 (MDM2). This study investigated potential lead candidates of MDM2 inhib...

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Main Authors: Gunasinghe, Juliyan, Abu Talib, Muhammad Iqbal, Cheah, Stephanie, Runnie Ginjom, Irine, Lee, Sue Han, Chee, Xavier Wezen
Format: Article
Language:English
Published: 2023
Subjects:
H Social Sciences (General)
HD Industries. Land use. Labor
Online Access:https://ir.uitm.edu.my/id/eprint/85345/1/85345.pdf
https://ir.uitm.edu.my/id/eprint/85345/
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id my.uitm.ir.85345
record_format eprints
spelling my.uitm.ir.853452023-11-06T08:01:28Z https://ir.uitm.edu.my/id/eprint/85345/ Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.] jsst Gunasinghe, Juliyan Abu Talib, Muhammad Iqbal Cheah, Stephanie Runnie Ginjom, Irine Lee, Sue Han Chee, Xavier Wezen H Social Sciences (General) HD Industries. Land use. Labor Nasopharyngeal cancer is the fifth most common cancer among males in Malaysia between the ages of 25-59.Epstein-Barr virus is an established cause of nasopharyngeal cancer through an excess upregulation of Murine Double Minute 2 (MDM2). This study investigated potential lead candidates of MDM2 inhibitors by utilizing Molecular Docking and Molecular Dynamics Simulations with the existing drug database, DrugBank. Docking poses were predicted through GOLD molecular docking software utilizing GoldScore, ChemScore, and ChemPLP scoring functions; a consensus scoring was used, achieving an area under the receiver operating characteristic curve of 0.70. The top two compounds with high consensus docking scores, Venetoclax and Phaeophytin-B, were analyzed for binding stability through 250 ns of molecular dynamics simulation. 2023-09 Article PeerReviewed text en https://ir.uitm.edu.my/id/eprint/85345/1/85345.pdf Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]. (2023) Journal of Smart Science and Technology <https://ir.uitm.edu.my/view/publication/Journal_of_Smart_Science_and_Technology/>, 2 (3): 4. pp. 44-56. ISSN 2785-924X
institution Universiti Teknologi Mara
building Tun Abdul Razak Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Mara
content_source UiTM Institutional Repository
url_provider http://ir.uitm.edu.my/
language English
topic H Social Sciences (General)
HD Industries. Land use. Labor
spellingShingle H Social Sciences (General)
HD Industries. Land use. Labor
Gunasinghe, Juliyan
Abu Talib, Muhammad Iqbal
Cheah, Stephanie
Runnie Ginjom, Irine
Lee, Sue Han
Chee, Xavier Wezen
Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
description Nasopharyngeal cancer is the fifth most common cancer among males in Malaysia between the ages of 25-59.Epstein-Barr virus is an established cause of nasopharyngeal cancer through an excess upregulation of Murine Double Minute 2 (MDM2). This study investigated potential lead candidates of MDM2 inhibitors by utilizing Molecular Docking and Molecular Dynamics Simulations with the existing drug database, DrugBank. Docking poses were predicted through GOLD molecular docking software utilizing GoldScore, ChemScore, and ChemPLP scoring functions; a consensus scoring was used, achieving an area under the receiver operating characteristic curve of 0.70. The top two compounds with high consensus docking scores, Venetoclax and Phaeophytin-B, were analyzed for binding stability through 250 ns of molecular dynamics simulation.
format Article
author Gunasinghe, Juliyan
Abu Talib, Muhammad Iqbal
Cheah, Stephanie
Runnie Ginjom, Irine
Lee, Sue Han
Chee, Xavier Wezen
author_facet Gunasinghe, Juliyan
Abu Talib, Muhammad Iqbal
Cheah, Stephanie
Runnie Ginjom, Irine
Lee, Sue Han
Chee, Xavier Wezen
author_sort Gunasinghe, Juliyan
title Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
title_short Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
title_full Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
title_fullStr Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
title_full_unstemmed Discovery of inhibitors of MDM2 against nasopharyngeal cancer: an In-Silico Investigation / Juliyan Gunasinghe... [et.al.]
title_sort discovery of inhibitors of mdm2 against nasopharyngeal cancer: an in-silico investigation / juliyan gunasinghe... [et.al.]
publishDate 2023
url https://ir.uitm.edu.my/id/eprint/85345/1/85345.pdf
https://ir.uitm.edu.my/id/eprint/85345/
_version_ 1783882241401683968
score 13.211869

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