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Design Two Novel Te...
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
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- Xu, Yongtao (författare)
- Xinxiang Medical University
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- Fan, Baoyi (författare)
- Xinxiang Medical University
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- Gao, Yunlong (författare)
- Xinxiang Medical University
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- Chen, Yifan (författare)
- Xinxiang Medical University
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- Han, Di (författare)
- Xinxiang Medical University
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- Lu, Jiarui (författare)
- Xinxiang Medical University
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- Liu, Taigang (författare)
- Xinxiang Medical University
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- Gao, Qinghe (författare)
- Xinxiang Medical University
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- Zhang, John Zenghui (författare)
- Shenzhen Institutes of Advanced Technology, CAS,New York University,East China Normal University
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- Wang, Meiting (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Xinxiang Medical University
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(creator_code:org_t)
- 2022-11-30
- 2022
- Engelska.
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Ingår i: Molecules. - : MDPI AG. - 1420-3049. ; 27:23
- Relaterad länk:
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http://dx.doi.org/10... (free)
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https://lup.lub.lu.s...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- Lysine-specific demethylase 1 (LSD1) is a histone-modifying enzyme, which is a significant target for anticancer drug research. In this work, 40 reported tetrahydroquinoline-derivative inhibitors targeting LSD1 were studied to establish the three-dimensional quantitative structure–activity relationship (3D-QSAR). The established models CoMFA (Comparative Molecular Field Analysis (q2 = 0.778, (Formula presented.) = 0.709)) and CoMSIA (Comparative Molecular Similarity Index Analysis (q2 = 0.764, (Formula presented.) = 0.713)) yielded good statistical and predictive properties. Based on the corresponding contour maps, seven novel tetrahydroquinoline derivatives were designed. For more information, three of the compounds (D1, D4, and Z17) and the template molecule 18x were explored with molecular dynamics simulations, binding free energy calculations by MM/PBSA method as well as the ADME (absorption, distribution, metabolism, and excretion) prediction. The results suggested that D1, D4, and Z17 performed better than template molecule 18x due to the introduction of the amino and hydrophobic groups, especially for the D1 and D4, which will provide guidance for the design of LSD1 inhibitors.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- 3D-QSAR
- LSD1 inhibitors
- molecular docking
- molecular dynamics simulations
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Xu, Yongtao
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Fan, Baoyi
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Gao, Yunlong
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Chen, Yifan
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Han, Di
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Lu, Jiarui
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visa fler...
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Liu, Taigang
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Gao, Qinghe
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Zhang, John Zeng ...
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Wang, Meiting
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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
- Artiklar i publikationen
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Molecules
- Av lärosätet
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Lunds universitet