Roney, Miah and Dubey, Amit and Issahaku, Abdul Rashid and Uddin, Md. Nazim and Tufail, Aisha and Wilhelm, Anke and Normaiza, Zamri and Mohd Fadhlizil Fasihi, Mohd Aluwi (2024) Insights from in silico exploration of major curcumin analogs targeting human dipeptidyl peptidase IV. Journal of Biomolecular Structure and Dynamics. pp. 1-15. ISSN 0739-1102. (In Press / Online First) (In Press / Online First)
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Abstract
The goal of this work is to use a variety of in-silico techniques to identify anti-diabetic agents against DPP-IV enzyme from five main curcumin analogues. To produce the successful molecules, five main curcumin analogues were docked into the active site of DPP-IV enzyme. In comparison to the control molecule (Saxagliptin, −6.9 kcal/mol), all the compounds have the highest binding affinity (-7.6 to −7.7 kcal/mol) for the DPP-IV enzyme. These compounds underwent further testing for studies on drug-likeness, pharmacokinetics, and acute toxicity to see the efficacy and safety of compounds. To assess the stability of the docking complex and the binding posture identified during the docking experiment, our study got THC as the lead compound, which was then exposed to 200 ns of molecular dynamic simulation and PCA analysis. Additionally, DFT calculations were conducted to determine the thermodynamic, molecular orbital, and electrostatic potential characteristics of lead compound. Overall, the lead chemical has shown strong drug-like properties, is non-toxic, and has a sizable affinity for the DPP-IV enzyme.
| Item Type: | Article |
|---|---|
| Additional Information: | Indexed by Scopus |
| Uncontrolled Keywords: | Anti-diabetic; curcumin; DFT; docking; in-silico; MD simulation |
| Subjects: | H Social Sciences > HD Industries. Land use. Labor T Technology > TP Chemical technology |
| Faculty/Division: | Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies |
| Depositing User: | Miss Amelia Binti Hasan |
| Date Deposited: | 26 Jun 2024 04:13 |
| Last Modified: | 26 Jun 2024 04:13 |
| URI: | http://umpir.ump.edu.my/id/eprint/41689 |
| Download Statistic: | View Download Statistics |
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