Comparative studies determined the role of hybrid thiazole-triazole based thiosemicarbazone as anti-diabetic agent: Synthetic confirmation, Molecular docking and ADMET analysis

被引：2

作者：

Ullah, Hayat ^{[1
]}

Rahim, Fazal ^{[2
]}

Khan, Shoaib ^{[3
]}

Iqbal, Tayyiaba ^{[3
]}

Khan, Muhammad Bilal ^{[3
]}

Iqbal, Rashid ^{[4
,5
]}

Ali, Hamid ^{[6
]}

Bhat, Mashooq Ahmad ^{[7
]}

机构：

[1] Univ Okara, Dept Chem, Okara 56130, Pakistan

[2] Hazara Univ, Dept Chem, Mansehra 21300, Pakistan

[3] Abbottabad Univ Sci & Technol, Dept Chem, Abbottabad 22500, Pakistan

[4] Islamia Univ Bahawalpur, Fac Agr & Environm, Dept Agron, Bahawalpur 63100, Pakistan

[5] Western Caspian Univ, Dept Life Sci, Baku, Azerbaijan

[6] Tiangong Univ, Sch Mat Sci & Engn, Tianjin 300387, Peoples R China

[7] King Saud Univ, Dept Pharmaceut Chem, Coll Pharm, Riyadh 11451, Saudi Arabia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1334卷

关键词：

Hybrid thiazole-thiosemicarbazone; Diabetes mellitus; SAR; Docking study and ADMET; INHIBITORY-ACTIVITY; ALPHA-AMYLASE; ACIDIC CORROSION; DERIVATIVES;

D O I：

10.1016/j.molstruc.2025.141798

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel series of hybrid thiazole derived triazole based thiosemicarbazone derivatives (1-14) were synthesized by an efficient synthetic approach to examine their biological potential against diabetes mellitus (DM) to identify lead candidates. All these synthesized compounds exhibit excellent to moderate potency in comparison to the standard drug acarbose (IC50= 38.45 +/- 0.80 and 11.12 +/- 0.15 mu M, respectively against a-glucosidase and alpha-amylase. Among these compounds, analogue 3 (IC50 = 9.40 +/- 0.30 and 5.30 +/- 0.20 mu M) has remarkable efficacy and is recognized as a lead candidate. Binding folds of potent analogs with protein complex were assessed via in silico docking study and the results revealed spellbinding interactions. Moreover, ADMET analysis fosters the drug likeness characteristics of active analogs.

引用

页数：15

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