Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation
Mitogen-activated protein kinases (MAPKs) are a group of serine-threonine protein kinases that can be activated by extracellular stimuli. MAPK14 (p38α) affects major disease processes, while inhibition of p38α has been shown to have potential therapeutic effects. Many inhibitors targeting p38α have...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Compuscript Ltd
2023-09-01
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| Series: | Acta Materia Medica |
| Online Access: | https://www.scienceopen.com/hosted-document?doi=10.15212/AMM-2023-0028 |
| _version_ | 1797643809438302208 |
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| author | Qinwen Zheng Yumeng Zhu Aoxue Wang Panpan Yang Xin Wang Wen Shuai Liang Ouyang Guan Wang |
| author_facet | Qinwen Zheng Yumeng Zhu Aoxue Wang Panpan Yang Xin Wang Wen Shuai Liang Ouyang Guan Wang |
| author_sort | Qinwen Zheng |
| collection | DOAJ |
| description | Mitogen-activated protein kinases (MAPKs) are a group of serine-threonine protein kinases that can be activated by extracellular stimuli. MAPK14 (p38α) affects major disease processes, while inhibition of p38α has been shown to have potential therapeutic effects. Many inhibitors targeting p38α have entered clinical trials but have a long development cycle and severe side effects. We developed a multi-step receptor structure-based virtual screening method to screen potential bioactive molecules from SPECS and our MCDB libraries. Compound 10 was identified as a promising p38α inhibitor that may be used in the treatment of p38αMAPK pathway-related diseases, but corollary studies are warranted. |
| first_indexed | 2024-03-11T14:21:22Z |
| format | Article |
| id | doaj.art-80ccbd416aa3490d99958bc7850c9e2a |
| institution | Directory Open Access Journal |
| issn | 2737-7946 |
| language | English |
| last_indexed | 2024-03-11T14:21:22Z |
| publishDate | 2023-09-01 |
| publisher | Compuscript Ltd |
| record_format | Article |
| series | Acta Materia Medica |
| spelling | doaj.art-80ccbd416aa3490d99958bc7850c9e2a2023-10-31T16:00:08ZengCompuscript LtdActa Materia Medica2737-79462023-09-012437738510.15212/AMM-2023-0028Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluationQinwen ZhengYumeng ZhuAoxue WangPanpan YangXin WangWen ShuaiLiang OuyangGuan WangMitogen-activated protein kinases (MAPKs) are a group of serine-threonine protein kinases that can be activated by extracellular stimuli. MAPK14 (p38α) affects major disease processes, while inhibition of p38α has been shown to have potential therapeutic effects. Many inhibitors targeting p38α have entered clinical trials but have a long development cycle and severe side effects. We developed a multi-step receptor structure-based virtual screening method to screen potential bioactive molecules from SPECS and our MCDB libraries. Compound 10 was identified as a promising p38α inhibitor that may be used in the treatment of p38αMAPK pathway-related diseases, but corollary studies are warranted.https://www.scienceopen.com/hosted-document?doi=10.15212/AMM-2023-0028 |
| spellingShingle | Qinwen Zheng Yumeng Zhu Aoxue Wang Panpan Yang Xin Wang Wen Shuai Liang Ouyang Guan Wang Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation Acta Materia Medica |
| title | Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation |
| title_full | Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation |
| title_fullStr | Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation |
| title_full_unstemmed | Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation |
| title_short | Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation |
| title_sort | structure based virtual screening for novel p38 mapk inhibitors and a biological evaluation |
| url | https://www.scienceopen.com/hosted-document?doi=10.15212/AMM-2023-0028 |
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