在计算机模拟研究中,紫菜花素作为天然化合物的抗氧化特性、抗山梨醇脱氢酶、抗α淀粉酶和抗胃肠癌潜力。
In Silico Studies, Anti-oxidant Properties, Antisorbitol Dehydrogenase, Anti-alpha Amylase and Anti-gastrointestinal Cancer Potential of Violanthin as a Natural Compound.
发表日期:2023
作者:
Zhu Zhong, Zhongwei Chen, Jia Liu, Abdurahman Hajinur Hirad, Jun Sun
来源:
ANTIOXIDANTS & REDOX SIGNALING
摘要:
体外研究表明类黄酮是有效的抗氧化剂。类黄酮C-糖苷具有抗氧化特性,但其细胞抗氧化活性的数据很少。利用分子对接研究研究了紫花色素对α淀粉酶和山梨糖醇脱氢酶的化学活性。针对 MKN45、AGS 和 KATO III 细胞系评估了化合物的抗癌活性。使用分子对接计算估计了小提琴酸针对上述细胞系中一些表达的表面受体蛋白(雌激素受体、叶酸受体和 CD44)的化学活性。进行 3-(4,5-二甲基噻唑-2-基)-2,5-二苯基四唑溴化物 (MTT) 分析以确定化合物对细胞活力水平的影响。结果显示了原子水平上可能的相互作用及其特征。对接分数表明,紫花色素对酶和蛋白质具有显着的结合亲和力。小提琴素对胃细胞系(MKN45、AGS、KATO III)的 IC50 值分别为 31.95±3.95、53.06±6.02、47.98±5.16 µM。对于 α-淀粉酶和山梨糖醇脱氢酶,IC50 值分别为 25.03 和 1.47 µM。此外,这种化合物与酶和受体形成了牢固的接触。因此,小提琴素可能是这些酶和癌细胞的潜在抑制剂。已发现糖尿病的几个继发问题可以用山梨醇脱氢酶抑制剂来预防或治疗。
In vitro studies have shown flavonoids to be effective antioxidants. Flavonoid C-glycosides have antioxidant properties, but there are very few data on their cellular antioxidant activity. The chemical activities of violanthin against alpha amylase and sorbitol dehydrogenase were investigated utilizing the molecular docking study. The anti-cancer activities of the compounds were evaluated against MKN45, AGS, and KATO III cell lines. The chemical activities of violanthin against some of the expressed surface receptor proteins (estrogen receptor, folate receptor, and CD44) in the mentioned cell lines were estimated using molecular docking calculations. 3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide (MTT) analyzes were performed to determine the effects of compound on cell viability levels. The results showed the possible interactions and their features at an atomic level. The docking scores indicated that violanthin has a significant binding affinity to the enzymes and proteins. IC50 values of violanthin for gastric cell lines (MKN45, AGS, KATO III) were 31.95±3.95, 53.06±6.02, 47.98±5.16 µM, respectively. For α-amylase and sorbitol dehydrogenase enzymes, IC50 values were 25.03 and 1.47 µM. Moreover, this compound formed strong contact with the enzymes and receptors. Therefore, violanthin could be a potential inhibitor for these enzymes and cancer cells. Several secondary problems of diabetes mellitus have been discovered to be prevented or treated with sorbitol dehydrogenase inhibitors.