In-silico evaluation of diffractaic acid as novel anti-diabetic inhibitor against dipeptidyl peptidase IV enzyme

被引：0

作者：

Miah Roney ^{[1
]}

Abdul Rashid Issahaku ^{[2
]}

Amit Dubey ^{[3
]}

Aisha Tufail ^{[4
]}

S. M. Istiaque Hamim ^{[5
]}

Anke Wilhelm ^{[1
]}

Mohd Fadhlizil Fasihi Mohd Aluwi ^{[3
]}

机构：

[1] Universiti Malaysia Pahang Al-Sultan Abdullah,Faculty of Industrial Sciences and Technology

[2] Universiti Malaysia Pahang Al-Sultan Abdullah,Centre for Bio

[3] University of the Free State,aromatic Research

[4] Saveetha Medical College and Hospitals,Department of Chemistry

[5] Saveetha Institute of Medical and Technical Sciences,Center for Global Health Research

[6] Quanta Calculus,Department of Computational Chemistry and Drug Discovery Division

来源：

In Silico Pharmacology | / 13卷 / 1期

关键词：

Anti-diabetic; In-silico; Diffractaic acid; DPP-IV; Docking; MD simulation;

D O I：

10.1007/s40203-025-00321-9

中图分类号：

学科分类号：

摘要：

Diabetes mellitus (DM) is one of the most common long-term metabolic illnesses with detrimental implications on health and 90–95% of DM cases worldwide are caused by type 2 diabetes (T2DM). The side effects of the existing medicines include vomiting, diarrhea, and serious damage to the kidneys, blood vessels, and nerves. Therefore, finding anti-diabetic medications without side effects is crucial. The main goal of this work is to find anti-diabetic inhibitors using in-silico evaluation techniques such as molecular docking, molecular dynamic simulation, principal component analysis, and drug probability analysis. The DPP-IV is one of numerous molecular targets implicated in the pathogenesis of DM and Diffractaic acid (DF) was docked into the active site of this enzyme to assess the inhibitory effect of DF. In addition, MD simulation and PCA were used to assess the stability of docked complex. Furthermore, the DF was then subjected to drug probability investigations. The binding affinity of the DF was − 40.2476 kcal/mol, which was comparable to the reference compound (− 43.0908 kcal/mol). Furthermore, the compound was in a stable structure, as demonstrated by MD simulation and PCA analysis. Based on drug probability tests, DF also demonstrated druggable qualities. The results of this investigation suggest that DF may function as a possible inhibitor against DM; nevertheless, more in vitro and in vivo investigations are required to validate the activity and other properties.

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