methyl-hesperidin has been researched along with Leukemia--Myeloid--Acute* in 1 studies
1 other study(ies) available for methyl-hesperidin and Leukemia--Myeloid--Acute
| Article | Year |
|---|---|
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach.
M. Targeting METTL3 has opened a new window in the development of novel inhibitors/drugs.. In this study, commercially available natural compounds were randomly screened to avoid the bias of screening small molecules on the basis of structural similarity. From 810 compounds that were screened, 80 commercially available compounds were showing better score when compared with the existing substrate/substrate-analogue and the inhibitor bound crystal structures in terms of docking score and binding energy calculation.. Among this pool of compounds, the best seven small molecules have been selected and further validated by different computational tools like binding energy calculation, molecular dynamics simulation, ADME analysis, and toxicity prediction. The novel hits found in this study can function as lead compounds which can be developed into inhibitors as well as drugs, specific against METTL3. Topics: Drug Evaluation, Preclinical; Humans; Leukemia, Myeloid, Acute; Methyltransferases; Molecular Docking Simulation; Molecular Dynamics Simulation | 2022 |