Article ; Online: Discovery of Novel CCR5 Ligands as Anticolorectal Cancer Agents by Sequential Virtual Screening.
ACS omega
2021 Volume 6, Issue 16, Page(s) 10921–10935
Abstract: C-C chemokine receptor type 5 (CCR5) is a member of the G protein-coupled receptor. CCR5 and its interaction with chemokine ligands have been crucial for understanding and tackling human immunodeficiency virus (HIV)-1 entry into target cells. In recent ... ...
| Abstract | C-C chemokine receptor type 5 (CCR5) is a member of the G protein-coupled receptor. CCR5 and its interaction with chemokine ligands have been crucial for understanding and tackling human immunodeficiency virus (HIV)-1 entry into target cells. In recent years, the change in CCR5 expression has been related to the progression of different cancer types. Patients treated with the CCR5 ligand, maraviroc (MVC), showed a deceleration in tumor development especially for metastatic colorectal cancer. Based on the crystal structure of CCR5, we herein describe a multistage virtual screening protocol including pharmacophore screening, molecular docking, and protein-ligand interaction fingerprint (PLIF) postdocking filtration for discovery of novel CCR5 ligands. The applied virtual screening protocol led to the identification of four hits with binding modes showing access to the major and minor pockets of the MVC binding site. Compounds |
|---|---|
| Language | English |
| Publishing date | 2021-04-16 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 2470-1343 |
| ISSN (online) | 2470-1343 |
| DOI | 10.1021/acsomega.1c00681 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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