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In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastoma
Gema Ramírez-Salinas1, Martha Cecilia Rosales-Hernandéz2, José Correa-Basurto1
1Laboratory for the Design and Development of New Drugs and Biotechnological. Innovation, SEPI-Escuela Superior de Medicina, Instituto Politécnico Nacional, Mexico City, Mexico.
Abstract:
Recently tetraspanin CD151 has been identified as an important biological target involved in metastatic processes which include cell adhesion, tumor progression processes, and so forth in different types of cancers, such as breast cancer and glioblastoma. This in Silico study considered 1603 compounds from the Food and Drug Administration database, after performing an ADMET analysis; we selected 853 ligands, which were used for docking analysis. The most promising ligands were selected from docking studies, based on two criteria: (a) showed lowest affinity to the CD151 protein and (b) they interact with the QRD motif, located in the second extracellular loop. Furthermore, we investigate the stability of the protein-ligand complexes through MD simulations as well as free energy MM-PBSA calculations. From these results, loperamide and glipizide were identified as the best evaluated drugs. We suggest an in vitro analysis is needed to confirm our in silico prediction studies.
Insights
This study identified loperamide and glipizide as potential drugs targeting CD151, a protein involved in cancer metastasis. Further in vitro analysis is recommended to confirm these computational findings for cancer treatment.
Area of Science:
- Biochemistry
- Computational Biology
- Pharmacology
Background:
- Tetraspanin CD151 is implicated in cancer metastasis, including cell adhesion and tumor progression.
- CD151 is a significant biological target in various cancers like breast cancer and glioblastoma.
Purpose of the Study:
- To identify potential drug candidates targeting CD151 using in silico methods.
- To evaluate the binding affinity and stability of drug-protein interactions with CD151.
Main Methods:
- Screened 1603 compounds from the FDA database, followed by ADMET analysis.
- Performed molecular docking studies on 853 selected ligands against CD151.
- Utilized molecular dynamics (MD) simulations and MM-PBSA calculations to assess complex stability and binding free energy.
Main Results:
- Identified loperamide and glipizide as the most promising drug candidates.
- Selected ligands based on low affinity to CD151 and interaction with the QRD motif in the extracellular loop.
- Confirmed the stability of protein-ligand complexes through MD simulations and MM-PBSA calculations.
Conclusions:
- Loperamide and glipizide show potential as therapeutic agents targeting CD151.
- In silico predictions warrant further validation through in vitro experimental studies.
- This research provides a foundation for developing novel anti-metastatic therapies targeting CD151.
