Abstract：
:The low molecular weight protein tyrosine phosphatase (LMW-PTP) could regulate many signaling pathways, and it had drawn attention as a potential target for cancer. As previous report has indicated that the aplidin could inhibit the LMW-PTP, and thus, the relevant cancer caused by the abnormal regulation of the LMW-PTP could be remission. However, the molecular mechanism of inhibition of the LMW-PTP by the aplidin had not been fully understood. In this study, various computational approaches, namely molecular docking, MDs and post-dynamic analyses were utilized to explore the effect of the aplidin on the LMW-PTP. The results suggested that the intramolecular interactions of the residues in the two sides of the active site (Ser43-Ala55 and Pro121-Asn134) and the P-loop region (Leu13-Ser19) in the LMW-PTP was disturbed owing to the aplidin, meanwhile, the π-π interaction between Tyr131 and Tyr132 might be broken. The Asn15 might be the key residue to break the residues interactions. In a word, this study may provide more information for understanding the effect of inhibition of the aplidin on the LMW-PTP.
journal_name
Comput Biol Chemjournal_title
Computational biology and chemistryauthors
Sun YZ,Wu JW,Lu XH,Ma Y,Wang RLdoi
10.1016/j.compbiolchem.2019.107123subject
Has Abstractpub_date
2019-12-01 00:00:00pages
107123eissn
1476-9271issn
1476-928Xpii
S1476-9271(19)30461-Xjournal_volume
83pub_type
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