In Silico Discovery of Anticancer Peptides from Sanghuang
Anticancer peptide (ACP) is a short peptide with less than 50 amino acids that has been discovered in a variety of foods. It has been demonstrated that traditional Chinese medicine or food can help treat cancer in some cases, which suggests that ACP may be one of the therapeutic ingredients. Studies...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-11-01
|
| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/23/22/13682 |
| _version_ | 1797465206450814976 |
|---|---|
| author | Minghao Liu Jiachen Lv Liyuan Chen Wannan Li Weiwei Han |
| author_facet | Minghao Liu Jiachen Lv Liyuan Chen Wannan Li Weiwei Han |
| author_sort | Minghao Liu |
| collection | DOAJ |
| description | Anticancer peptide (ACP) is a short peptide with less than 50 amino acids that has been discovered in a variety of foods. It has been demonstrated that traditional Chinese medicine or food can help treat cancer in some cases, which suggests that ACP may be one of the therapeutic ingredients. Studies on the anti-cancer properties of <i>Sanghuangporus sanghuang</i> have concentrated on polysaccharides, flavonoids, triterpenoids, etc. The function of peptides has not received much attention. The purpose of this study is to use computer mining techniques to search for potential anticancer peptides from 62 proteins of Sanghuang. We used mACPpred to perform sequence scans after theoretical trypsin hydrolysis and discovered nine fragments with an anticancer probability of over 0.60. The study used AlphaFold 2 to perform structural modeling of the first three ACPs discovered, which had blast results from the Cancer PPD database. Using reverse docking technology, we found the target proteins and interacting residues of two ACPs with an unknown mechanism. Reverse docking results predicted the binding modes of the ACPs and their target protein. In addition, we determined the active part of ACPs by quantum chemical calculation. Our study provides a framework for the future discovery of functional peptides from foods. The ACPs discovered have the potential to be used as drugs in oncology clinical treatment after further research. |
| first_indexed | 2024-03-09T18:19:11Z |
| format | Article |
| id | doaj.art-f983ba4e344849e880d7a73dfb611f8b |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-09T18:19:11Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-f983ba4e344849e880d7a73dfb611f8b2023-11-24T08:31:41ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-11-0123221368210.3390/ijms232213682In Silico Discovery of Anticancer Peptides from SanghuangMinghao Liu0Jiachen Lv1Liyuan Chen2Wannan Li3Weiwei Han4Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, 2699 Qianjin Street, Changchun 130012, ChinaKey Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, 2699 Qianjin Street, Changchun 130012, ChinaKey Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, 2699 Qianjin Street, Changchun 130012, ChinaKey Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, 2699 Qianjin Street, Changchun 130012, ChinaKey Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, 2699 Qianjin Street, Changchun 130012, ChinaAnticancer peptide (ACP) is a short peptide with less than 50 amino acids that has been discovered in a variety of foods. It has been demonstrated that traditional Chinese medicine or food can help treat cancer in some cases, which suggests that ACP may be one of the therapeutic ingredients. Studies on the anti-cancer properties of <i>Sanghuangporus sanghuang</i> have concentrated on polysaccharides, flavonoids, triterpenoids, etc. The function of peptides has not received much attention. The purpose of this study is to use computer mining techniques to search for potential anticancer peptides from 62 proteins of Sanghuang. We used mACPpred to perform sequence scans after theoretical trypsin hydrolysis and discovered nine fragments with an anticancer probability of over 0.60. The study used AlphaFold 2 to perform structural modeling of the first three ACPs discovered, which had blast results from the Cancer PPD database. Using reverse docking technology, we found the target proteins and interacting residues of two ACPs with an unknown mechanism. Reverse docking results predicted the binding modes of the ACPs and their target protein. In addition, we determined the active part of ACPs by quantum chemical calculation. Our study provides a framework for the future discovery of functional peptides from foods. The ACPs discovered have the potential to be used as drugs in oncology clinical treatment after further research.https://www.mdpi.com/1422-0067/23/22/13682Sanghuangreverse dockinganti-cancer peptide predictionquantum chemical calculation |
| spellingShingle | Minghao Liu Jiachen Lv Liyuan Chen Wannan Li Weiwei Han In Silico Discovery of Anticancer Peptides from Sanghuang International Journal of Molecular Sciences Sanghuang reverse docking anti-cancer peptide prediction quantum chemical calculation |
| title | In Silico Discovery of Anticancer Peptides from Sanghuang |
| title_full | In Silico Discovery of Anticancer Peptides from Sanghuang |
| title_fullStr | In Silico Discovery of Anticancer Peptides from Sanghuang |
| title_full_unstemmed | In Silico Discovery of Anticancer Peptides from Sanghuang |
| title_short | In Silico Discovery of Anticancer Peptides from Sanghuang |
| title_sort | in silico discovery of anticancer peptides from sanghuang |
| topic | Sanghuang reverse docking anti-cancer peptide prediction quantum chemical calculation |
| url | https://www.mdpi.com/1422-0067/23/22/13682 |
| work_keys_str_mv | AT minghaoliu insilicodiscoveryofanticancerpeptidesfromsanghuang AT jiachenlv insilicodiscoveryofanticancerpeptidesfromsanghuang AT liyuanchen insilicodiscoveryofanticancerpeptidesfromsanghuang AT wannanli insilicodiscoveryofanticancerpeptidesfromsanghuang AT weiweihan insilicodiscoveryofanticancerpeptidesfromsanghuang |