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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| Format: | Conference or Workshop Item |
| Language: | English |
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Institute of Plantation Studies, Universiti Putra Malaysia
2017
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| Online Access: | http://psasir.upm.edu.my/id/eprint/58880/ http://psasir.upm.edu.my/id/eprint/58880/1/Technical_Paper_13.pdf |
| _version_ | 1848853768357019648 |
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| author | Ong, Chia Sui Ke, Hwi Mei Wong, Mui Yun |
| author_facet | Ong, Chia Sui Ke, Hwi Mei Wong, Mui Yun |
| author_sort | Ong, Chia Sui |
| building | UPM Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T10:59:13Z |
| format | Conference or Workshop Item |
| id | upm-58880 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T10:59:13Z |
| publishDate | 2017 |
| publisher | Institute of Plantation Studies, Universiti Putra Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-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 |
| spellingShingle | Ong, Chia Sui Ke, Hwi Mei Wong, Mui Yun Virtual screening for ganodermal polyketide synthases inhibitor |
| title | 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_short | Virtual screening for ganodermal polyketide synthases inhibitor |
| title_sort | virtual screening for ganodermal polyketide synthases inhibitor |
| url | http://psasir.upm.edu.my/id/eprint/58880/ http://psasir.upm.edu.my/id/eprint/58880/ http://psasir.upm.edu.my/id/eprint/58880/1/Technical_Paper_13.pdf |