基于生物信息学稻米半胱氨酸蛋白酶抑制剂来源生物活性肽的虚拟筛选及分子对接研究

稻米半胱氨酸蛋白酶抑制剂(Oryzacystatin,OC)是除贮藏蛋白外一类重要的稻米蛋白,为筛选稻米OC来源的生物活性肽,以稻米OC蛋白质序列为对象进行生物信息学分析和计算机辅助酶解,建立OC蛋白虚拟模拟胃肠道消化产物的肽数据库,预测其生物活性肽序列.进一步结合分子对接虚拟筛选具有结合潜力的活性肽并探讨其与靶蛋白的...

In silico identification and molecular docking study of bioactive peptides derived from rice oryzacystatins using integrated bioinformatics approaches

The aim of this study was to identify potential bioactive peptide sequences from rice cystatins (Oryzacystatin, OC), which are an important group of rice proteins in addition to rice storage proteins. In this study, a peptide library was established after the bioinformatic analysis and in silico digestion of rice OC protein sequences to predict potential bioactive peptide sequences. Furthermore, molecular docking was carried out to screen the most potent bioactive peptides with high binding capacity and investigate their binding mechanism with target enzymes. Bioinformatic analysis results showed that rice OC sequences are an excellent source of bioactive peptides compared to soybean glycinin and rice glutelin. Peptides with ACE and DPP-IV inhibitory activity are the main bioactive peptides after in silico digestion. Molecular docking results illustrated that two novel tripeptides, TDW and AGR, can interact with the key amino acid residues within the active sites of ACE and DPP-IV, indicating that they are potential inhibitors.