A systematic methodology for large scale compound screening: A case study on the discovery of novel S1PL inhibitors
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- 作者：Utku Deniz ; Elif Ozkirimli ; Kutlu O. Ulgen ; ulgenk@boun.edu.tr" class="auth_mail" title="E-mail the corresponding author
- 关键词：Sphingosine 1-phosphate lyase (S1PL) ; Multiple sclerosis (MS) disease ; Virtual screening ; Efficiency indices (BEI & LLE) ; Substructure search
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：63
- 期：Complete
- 页码：110-124
- 全文大小：4635 K
文摘
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15 ligands from different chemotypes potentially inhibit S1PL.
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Asn 473, Gln 476, Gly 384, Ile 386, Tyr 526 are the key residues in binding.
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RMSD values of each ligand pose from IFD result in stable interaction mode in S1PL.
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MD and ΔGbind results of the best candidates display stable and favorable binding.
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Final ligands are also selective for S1PL, no tendency in hERG and Cytochrome P450.