In Silico Binding Analysis of Cannabinoids with Eph Receptors for Therapeutic Use in Gliomas.

S. Batchu, Michael Joseph Diaz, B. Lucke-Wold
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Abstract

Background Accumulating evidence suggests overexpression of Eph receptors is associated with malignant human gliomas. Inhibiting interactions of Eph receptors with their ephrin ligands may improve clinical outcomes in glioma patients. The present study investigated the potential of cannabinoids to bind Eph receptors and block Eph/ephrin interactions. Methods Twelve major cannabinoids were computationally docked with ligand binding domains from six glioma-associated Eph receptors through Auto Dock Vina to measure their potential binding affinities. The molecular structures and residue interactions of the most favorable poses for each receptor binding domain were further visually examined. Results Cannabichromene (CBC) exhibited the most favorable binding with EphA2, EphA3, and EphB4 receptor ligand binding domains while tetrahydrocannabinol (THC) was predicted to bind favorably with EphB2 and EphB3 receptor ligand binding domains. EphA4 showed the best potential binding affinity with cannabidivarin (CBDV). Further analysis revealed that these cannabinoids bind to specific locations on Eph receptors required for Eph/ephrin interactions. Conclusion The findings suggest that certain cannabinoids can effectively bind to hydrophobic pockets required for ephrin binding and thereby be used to block subsequent Eph/ephrin interactions.
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大麻素与Eph受体在胶质瘤治疗中的硅结合分析。
背景越来越多的证据表明,Eph受体的过度表达与人类恶性胶质瘤有关。抑制Eph受体与其ephrin配体的相互作用可能改善胶质瘤患者的临床预后。本研究探讨了大麻素结合Eph受体和阻断Eph/ephrin相互作用的潜力。方法通过Auto Dock Vina计算12种主要大麻素与6种胶质瘤相关Eph受体的配体结合域对接,测量它们的潜在结合亲和力。进一步目测了每个受体结合域最有利姿态的分子结构和残基相互作用。结果scan - abichromene (CBC)与EphA2、EphA3和EphB4受体结合域的结合效果最好,而四氢大麻酚(THC)与EphB2和EphB3受体结合域的结合效果最好。EphA4与大麻二酚(cannabidivarin, CBDV)的结合亲和力最强。进一步分析表明,这些大麻素结合到Eph/ephrin相互作用所需的Eph受体上的特定位置。结论某些大麻素可以有效结合到ephrin结合所需的疏水袋上,从而阻断Eph/ephrin随后的相互作用。
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