The synthetic glucose receptors help to develop glucose sensors and alternative insulin therapies. Designing a glucose recognition molecule in an aqueous system remains a considerable challenge. Therefore, In-silico molecular screening hypothesis is proposed to overcome the difficulties found during the modeling of a molecule. The small organic compounds from compound databases are screened for glucose receptor modeling. Thereafter, the different computational models are designed that mimic natural glucose receptors based on screened compounds. The orientation and binding of glucose molecules within the developed receptor are predicted through the molecular interaction approach. The modeled receptors and receptor-glucose complex structures are used for geometry optimization and molecular dynamics computation. The docking results reveal that ZINC82047919, ZINC238094340, and ZINC238519600 compounds-based models provide better interactions with glucose and its orientation within the receptor cavity. The molecular dynamics simulation results showed that the receptor designed using compound ZINC238094340 is unable to hold the glucose and undergo significant conformation changes during simulation process. The receptor designed from ZINC238094340 and ZINC238519600 compounds is utilized as a reference glucose binding receptor in this study. The proposed computational approach is able to develop a novel glucose receptor and other glucose relative sugar molecules.

合成葡萄糖受体有助于开发葡萄糖传感器和替代胰岛素疗法。在水性系统中设计葡萄糖识别分子仍然是一个巨大的挑战。因此，In-silico提出了分子筛选假设以克服在分子建模期间发现的困难。从化合物数据库中筛选出小的有机化合物用于葡萄糖受体建模。此后，根据筛选的化合物设计模拟天然葡萄糖受体的不同计算模型。葡萄糖分子在发达受体内的定向和结合是通过分子相互作用方法预测的。建模的受体和受体-葡萄糖复合物结构用于几何优化和分子动力学计算。对接结果表明，基于ZINC82047919，ZINC238094340和ZINC238519600化合物的模型可提供与葡萄糖及其在受体腔内的方向更好的相互作用。分子动力学模拟结果表明，使用化合物ZINC238094340设计的受体在模拟过程中无法保存葡萄糖并发生显着的构象变化。由ZINC238094340和ZINC238519600化合物设计的受体在本研究中用作参考葡萄糖结合受体。所提出的计算方法能够开发新的葡萄糖受体和其他葡萄糖相对糖分子。