化学
硫脲
密度泛函理论
对接(动物)
酶
IC50型
组合化学
立体化学
酶抑制
药理学
体外
生物化学
计算化学
有机化学
生物
医学
护理部
作者
Fazila Rizvi,Ahmed Raheel,Muhammad Arslan Bashir,Naeem Ullah,Humaira Zafar,Atia‐tul Wahab,H.L. Siddiqui,M. Iqbal Choudhary
出处
期刊:Future Medicinal Chemistry
[Newlands Press Ltd]
日期:2023-10-01
卷期号:15 (19): 1757-1772
标识
DOI:10.4155/fmc-2023-0123
摘要
Aims: The current study aimed to develop new thiourea derivatives as potential α-glucosidase inhibitors for the management of hyperglycemia in patients of Type 2 diabetes, with a focus on identifying safer and more effective antidiabetic agents. Materials & methods: New thiourea derivatives (1-16) were synthesized through single-step chemical transformation and evaluated for in vitro α-glucosidase inhibition. Kinetic studies identified the mode of inhibition, free energy and type of interactions were analyzed through density functional theory and molecular docking. Results & conclusion: Compound 5 was identified as the most potent, noncompetitive and noncytotoxic inhibitor of α-glucosidase enzyme with a half-maximal inhibitory concentration of 24.62 ± 0.94 μM. Computational studies reinforce experimental results, demonstrating significant enzyme interactions via hydrophobic and π-π stacking forces.
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