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Virtual screening for ganodermal polyketide synthases inhibitor

Polyketide synthases (PKSs) is a huge family of multifunctional enzymes that produce secondary metabolites, known as polyketides, which can be found in different organisms such as fungi, bacteria and plants. Fungal polyketides (PKs) have been reported as essential virulence factors in plant-pathogen...

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Main Authors: Ong, Chia Sui, Ke, Hwi Mei, Wong, Mui Yun
Format: Conference or Workshop Item
Language:English
Published: Institute of Plantation Studies, Universiti Putra Malaysia 2017
Online Access:http://psasir.upm.edu.my/id/eprint/58880/1/Technical_Paper_13.pdf
http://psasir.upm.edu.my/id/eprint/58880/
http://spel2.upm.edu.my/webupm/upload/dokumen/penerbitan/20180101234131ICBAA2017_Technical_Paper_13.pdf
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spelling my.upm.eprints.588802018-02-07T09:41:32Z http://psasir.upm.edu.my/id/eprint/58880/ Virtual screening for ganodermal polyketide synthases inhibitor Ong, Chia Sui Ke, Hwi Mei Wong, Mui Yun Polyketide synthases (PKSs) is a huge family of multifunctional enzymes that produce secondary metabolites, known as polyketides, which can be found in different organisms such as fungi, bacteria and plants. Fungal polyketides (PKs) have been reported as essential virulence factors in plant-pathogen interactions. The main purpose of this project is to use in silico virtual screening technique to discover potential inhibitors that can have considerable interactions with the target PKS protein. The PKS gene sequence was identified from the genome library of Ganoderma. The ketosynthase (KS) domain of the PKS protein was taken for structural prediction by homology modelling. The model predicted was then docked against a library of compound in ZINC database for interaction analysis. In consideration of chemical and toxicity properties of ligands found to interact with the target KS domain, two ligands were shortlisted, namely tomatidine and posaconazole. Further verification on the effect of these ligands towards PKS activity will be conducted in future studies. Institute of Plantation Studies, Universiti Putra Malaysia 2017 Conference or Workshop Item PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/58880/1/Technical_Paper_13.pdf Ong, Chia Sui and Ke, Hwi Mei and Wong, Mui Yun (2017) Virtual screening for ganodermal polyketide synthases inhibitor. In: International Conference on Big Data Applications in Agriculture (ICBAA2017), 5-6 Dec. 2017, Auditorium Putra, TNCPI Building, Universiti Putra Malaysia. (pp. 147-152). http://spel2.upm.edu.my/webupm/upload/dokumen/penerbitan/20180101234131ICBAA2017_Technical_Paper_13.pdf
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description Polyketide synthases (PKSs) is a huge family of multifunctional enzymes that produce secondary metabolites, known as polyketides, which can be found in different organisms such as fungi, bacteria and plants. Fungal polyketides (PKs) have been reported as essential virulence factors in plant-pathogen interactions. The main purpose of this project is to use in silico virtual screening technique to discover potential inhibitors that can have considerable interactions with the target PKS protein. The PKS gene sequence was identified from the genome library of Ganoderma. The ketosynthase (KS) domain of the PKS protein was taken for structural prediction by homology modelling. The model predicted was then docked against a library of compound in ZINC database for interaction analysis. In consideration of chemical and toxicity properties of ligands found to interact with the target KS domain, two ligands were shortlisted, namely tomatidine and posaconazole. Further verification on the effect of these ligands towards PKS activity will be conducted in future studies.
format Conference or Workshop Item
author Ong, Chia Sui
Ke, Hwi Mei
Wong, Mui Yun
spellingShingle Ong, Chia Sui
Ke, Hwi Mei
Wong, Mui Yun
Virtual screening for ganodermal polyketide synthases inhibitor
author_facet Ong, Chia Sui
Ke, Hwi Mei
Wong, Mui Yun
author_sort Ong, Chia Sui
title Virtual screening for ganodermal polyketide synthases inhibitor
title_short Virtual screening for ganodermal polyketide synthases inhibitor
title_full Virtual screening for ganodermal polyketide synthases inhibitor
title_fullStr Virtual screening for ganodermal polyketide synthases inhibitor
title_full_unstemmed Virtual screening for ganodermal polyketide synthases inhibitor
title_sort virtual screening for ganodermal polyketide synthases inhibitor
publisher Institute of Plantation Studies, Universiti Putra Malaysia
publishDate 2017
url http://psasir.upm.edu.my/id/eprint/58880/1/Technical_Paper_13.pdf
http://psasir.upm.edu.my/id/eprint/58880/
http://spel2.upm.edu.my/webupm/upload/dokumen/penerbitan/20180101234131ICBAA2017_Technical_Paper_13.pdf
_version_ 1643836913731239936
score 13.211869

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