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Dong L, Shen S, Xu Y, et al. Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases. Front Chem. 2019;7:235doi: 10.3389/fchem.2019.00235.
Dong, L., Shen, S., Xu, Y., Wang, L., Feng, R., Zhang, J., & Lu, H. (2019). Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases. Frontiers in chemistry, 7235. https://doi.org/10.3389/fchem.2019.00235
Dong, Lili, et al. "Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases." Frontiers in chemistry vol. 7 (2019): 235. doi: https://doi.org/10.3389/fchem.2019.00235
Dong L, Shen S, Xu Y, Wang L, Feng R, Zhang J, Lu H. Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases. Front Chem. 2019 Apr 12;7:235. doi: 10.3389/fchem.2019.00235. eCollection 2019. PMID: 31111026; PMCID: PMC6499197.
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Front Chem. 2019 Apr 12;7:235. doi: 10.3389/fchem.2019.00235. eCollection 2019.

Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases.

Frontiers in chemistry

Lili Dong, Shengqiang Shen, Yefei Xu, Leng Wang, Ruirui Feng, Jianjun Zhang, Huizhe Lu

Affiliations

  1. Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China.

PMID: 31111026 PMCID: PMC6499197 DOI: 10.3389/fchem.2019.00235

Abstract

β-N-acetyl-D-hexosaminidases have attracted significant attention due to their crucial role in diverse physiological functions including antibacterial synergists, pathogen defense, virus infection, lysosomal storage, and protein glycosylation. In particular, the GH3 β-N-acetyl-D-hexosaminidase of

Keywords: PUGNAc derivatives; binding free energy; free energies decomposition; molecular docking; molecular dynamics simulations; selectivities; β-N-acetyl-D-hexosaminidases

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