In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastoma,Journal of Computational Chemistry

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In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastoma
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-07-31 , DOI: 10.1002/jcc.27439
Gema Ramírez-Salinas ₁ , Martha Cecilia Rosales-Hernandéz ₂ , José Correa-Basurto ₁ , Issac Guerrero-González ₂ , Selene Saraí Hernández-Castro ₁ , Marlet Martinez-Archundia ₁

Affiliation

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.

中文翻译：

计算机研究表明靶向 CD151 治疗乳腺癌和胶质母细胞瘤的潜在药物

最近，四跨膜蛋白 CD151 已被确定为参与不同类型癌症（如乳腺癌和胶质母细胞瘤）中转移过程的重要生物学靶点，包括细胞粘附、肿瘤进展过程等。这项计算机模拟研究在进行 ADMET 分析后考虑了来自美国食品和药物管理局数据库的 1603 种化合物;我们选择了 853 个配体，用于对接分析。根据两个标准从对接研究中选择最有前途的配体：（a）对 CD151 蛋白的亲和力最低，以及（b）它们与位于第二个细胞外环的 QRD 基序相互作用。此外，我们通过 MD 模拟和自由能 MM-PBSA 计算研究了蛋白质-配体复合物的稳定性。从这些结果中，洛哌丁胺和格列吡嗪被确定为评价最好的药物。我们建议需要进行体外分析来证实我们的计算机预测研究。

更新日期：2024-07-31

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