【作者】 陈鑫； 宋佳； 陈耀贤； 薛长湖； 唐庆娟；

【Author】 Chen Xin;Song Jia;Chen Yaoxian;Xue Changhu;Tang Qingjuan;Ocean University of China;

【机构】 中国海洋大学；

【摘要】 海藻作为一种高产易得、具有食药两用价值的海洋生物食品,含有多种生物活性物质,对其降血糖的机理探究成为当前研究热点。已有研究表明,α-葡萄糖苷酶抑制剂和DPP-4抑制剂能有效降血糖。本研究旨在通过计算机模拟辅助技术,探究海藻中是否含有两种酶的有效抑制成分。综合考虑对接软件打分值、目标分子同自配体之间的结构相似性及蛋白配体之间的相互作用,选用已知结构的23种果蔬小分子进行分子对接,建立α-葡萄糖苷酶抑制剂和DPP-4抑制剂的筛选方法。将筛选获得的果蔬小分子进行体外酶活验证,结果与阳性对照药物阿卡波糖和小檗碱十分接近,由此验证了计算机虚拟筛选方法的可行性。对课题组前期解析出的276种海藻小分子进行虚拟筛选,共获得12个有效的酶活抑制成分。本研究为阐明海藻降血糖的机理提供了理论依据,为海藻的高值化利用指明了新的研究方向。更多还原

【Abstract】 As a kind of marine biological food with high yield and easy availability,the seaweed has a variety of biological active substances,and its mechanism of blood sugar lowering has become a hot research topic.Studies have shown that a-glucosidase inhibitors and DPP-4 inhibitors can effectively lower blood sugar.The aim of this study was to investigate whether seaweed contain potent inhibitors of both enzymes through computer simulation aided technology.Considering the docking software score,the structural similarity between the target molecule and the self-ligand and the interaction between the protein and ligands,23 kinds of small fruits and vegetables with known structures are used for molecular docking.A screening method for a-glucosidase inhibitors and DPP-4 inhibitors was established.The small molecules of fruits and vegetables obtained by screening were verified by in vitro enzyme activity,and the results were very close to the positive control drugs acarbose and berberine,thus verifying the feasibility of computer virtual screening method.A total of 276 seaweed small molecules analyzed in the previous stage of the research group were virtually screened,and 12 effective enzyme inhibitory components were obtained.This study provides a theoretical basis for elucidating the mechanism of seaweed hypoglycemia,and points out a new research direction for the high value utilization of seaweed.更多还原