Department of Agricultural Convergence Technology, Jeonbuk National University, Jeonju, Jeollabuk-do, Republic of Korea.
Department of Bioinformatics, Pondicherry University, Puducherry, India.
J Biomol Struct Dyn. 2024 Sep;42(15):8089-8099. doi: 10.1080/07391102.2023.2244592. Epub 2023 Aug 10.
Today's era and lifestyle have led to a quick rise in cases of diabetes. Diabetes mellitus (DM) has risen to the top of the list of serious diseases and stems from different health disorders. Human pancreatic alpha-amylase (HPA) enzyme plays a critical role in the digestion of carbohydrates, and inhibitors of alpha-amylase have been investigated as a way to slow the absorption of carbohydrates and reduce postprandial (after meal) hyperglycemia in patients with diabetes. Recently algal derivatives have been studied for their potential as a new drug against diabetes and other diseases. The study is aimed to find active biochemical compounds from the methanolic extract of . The studies were carried out and the results revealed that methanolic extract from showed abundant inhibition efficacy of the α-amylase (IC of about 2.66 µg/mL) compared to acarbose (IC of about 2.85 µg/mL), a standard, commercial inhibitor. All the bioactive compounds from the methanolic extract were identified from the GCMS study and considered for evaluation. Out of 14 bioactive compounds from GCMS, compound C3 showed higher docking energy (-8.3 kcal/mol) compared to other compounds. Subsequently, the comparative molecular dynamic simulation of apo and ligand-bound (compound C3 and acarbose) α-amylase complexes showed overall structural stability for compound C3 at the active site of α-amylase from various MD analyses. Hence, we believe, the bioactive compounds identified from GCMS may assist in diabetic therapeutics. Moreover, the compound C3 identified in this study could be a potential antidiabetic therapeutic inhibitor.Communicated by Ramaswamy H. Sarma.
如今的时代和生活方式导致糖尿病病例迅速增加。糖尿病(DM)已跃居严重疾病之首,源于不同的健康失调。人类胰腺α-淀粉酶(HPA)酶在碳水化合物的消化中起着关键作用,α-淀粉酶抑制剂已被研究作为一种减缓碳水化合物吸收并降低糖尿病患者餐后(餐后)高血糖的方法。最近,藻类衍生物因其作为治疗糖尿病和其他疾病的新药的潜力而受到研究。本研究旨在从. 的甲醇提取物中寻找具有生物活性的生化化合物。进行了研究,结果表明,与阿卡波糖(约 2.85μg/mL,IC)相比,. 的甲醇提取物对α-淀粉酶(IC 约为 2.66μg/mL)表现出丰富的抑制功效,阿卡波糖是一种标准的商业抑制剂。从 GCMS 研究中鉴定了甲醇提取物中的所有生物活性化合物,并对其进行了评估。在从 GCMS 鉴定出的 14 种生物活性化合物中,化合物 C3 的对接能(-8.3kcal/mol)高于其他化合物。随后,对 apo 和配体结合(化合物 C3 和阿卡波糖)α-淀粉酶复合物的比较分子动力学模拟显示,在各种 MD 分析中,化合物 C3 在α-淀粉酶的活性部位具有整体结构稳定性。因此,我们认为,从 GCMS 鉴定出的生物活性化合物可能有助于糖尿病治疗。此外,本研究中鉴定出的化合物 C3 可能是一种有潜力的抗糖尿病治疗抑制剂。由 Ramaswamy H. Sarma 交流。