MOLECULAR DOCKING AND DYNAMICS SIMULATIONS OF FENOLIC CONTENTS ON HENNA PLANT (Lawsonia inermis L.) AS ANTIDIBETIC THROUGH INHIBITION OF DIGESTIVE ENZYME α-AMYLASE
| Autor: | Mus Ifaya, Ida Musfiroh, null Sahidin, Gofarana Wilar, Yasmiwar Susilawati, Syawal abdurrahman, Dwi Syah Fitra Ramadhan |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | RASAYAN Journal of Chemistry. 15:861-869 |
| ISSN: | 0976-0083 0974-1496 |
| Popis: | Diabetes mellitus is a disease caused by high blood glucose levels, and one way to overcome it is by inhibiting the digestive enzyme, α-amylase. The henna plant (Lawsonia inermis L.) has been shown to show potential as an antidiabetic through inhibition of the enzyme digestive, but its molecular mechanism has not been revealed. Therefore, the aim of this study was to reveal the α-amylase enzyme inhibitory activity of phenolic compounds in the henna plant by molecular docking and molecular dynamics. The protein used was a high-resolution α-amylase crystallographic protein with the code PDB: 1XD0, and the ligands used were 20 phenolic compounds that were known to be contained in the henna plant. The phenolic compounds were docking, then a molecular dynamic simulation was carried out, and then compared with acarbose. Molecular docking analysis shows 3 compounds with the best binding energies, e.g. Acacetin-7-o-glucoside, laxanthone-2, and laxanthone-3. Furthermore, tracing the stability of the three compounds using a molecular dynamics simulation based on the parameters of SASA, Rg, PCA, and MM-PBSA binding free energy, obtained good stability and is close to acarbose as reference ligand. |
| Databáze: | OpenAIRE |
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