da C Silva Danielle, Maltarollo Vinícius G, Honorio Kathia M
School of Arts, Sciences, and Humanities, University of Sao Paulo, Sao Paulo, Brazil.
Protein Pept Lett. 2014 Jun;21(6):542-9. doi: 10.2174/092986652106140425122007.
Antagonists of AT1 receptor are interesting substances to develop drugs that can be used for the treatment of hypertension and other diseases that affect the cardiovascular system. This study investigates the main interactions between various AT1 antagonists and the biological target by applying fragment-based drug design (Hologram QSAR - HQSAR). The proposed HQSAR model yielded significant correlation coefficients (q(2) = 0.764 and r(2) = 0.914), indicating that the method is rigorous and reliable. All models were externally validated using a test set and the results showed good agreement between the experimental and predicted data (r(2) test = 0.740). Therefore, our model can positively contribute to understand the structural features involved in the main interactions between the AT1 antagonists and the residues of the binding site.
AT1受体拮抗剂是开发可用于治疗高血压及其他影响心血管系统疾病药物的有趣物质。本研究通过应用基于片段的药物设计（全息定量构效关系 - HQSAR）来研究各种AT1拮抗剂与生物靶点之间的主要相互作用。所提出的HQSAR模型产生了显著的相关系数（q(2)=0.764和r(2)=0.914），表明该方法严谨且可靠。所有模型均使用测试集进行外部验证，结果显示实验数据与预测数据之间具有良好的一致性（r(2)测试 = 0.740）。因此，我们的模型能够积极地有助于理解AT1拮抗剂与结合位点残基之间主要相互作用所涉及的结构特征。
