Sharma, Priyanka; Joshi, Tushar; Mathpal, Shalini; Chandra, Subhash; Tamta, Sushma published an article in , the title of the article was In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations.HPLC of Formula: 456-12-2 And the article contains the following content:
The leaves and fruits of Aegle marmelos (L.) have antidiabetic activity. However, the mode of action and mols. having antidiabetic activity are not known. Hence, we conducted mol. docking of phytochems. with various mol. antidiabetic targets to find the same. Docking prioritized Dipeptidyl peptidase-4 (DPP-4) as the main target for phytochems. of Aegle marmelos. DPP-4 inactivates intestinal peptides, glucagon-like peptide-1 (GLP-1), and Gastric inhibitory polypeptide (GIP). GLP-1 and GIP stimulate a decline in blood glucose levels, but DPP-4 inhibits their functions resulting high level of glucose. Hence inhibiting the activity of DPP-4 is a well-known strategy to treat Type 2 diabetes. Therefore, to find a mechanism that may be involved to act as a natural inhibitor of DPP-4, we screened five phytochems. out of seventy-three based on Virtual Screening, ADMET Drug-likeness anal., and PAINS filtering. Further, all five phytochems., i.e. Aegeline, Citral, Marmesinin, Auraptene, β-Bisabolene, and reference compound subjected MDS for analyzing the stability of docked complexes to assess the fluctuation and conformational changes during protein-ligand interaction. The values of RMSD, RG, RMSF, SASA, and Gibbs energy revealed the good stability of these phytochems. in the active site pocket of DPP-4 in comparison to reference Addnl., we have done the pharmacophore anal., which revealed many common pharmacophore features between screened phytochems. of A. marmelos and reference mol. Our results show that these phytochems. are potential antidiabetic candidates and can be further modified and evaluated to develop more effective antidiabetic drugs against DPP-4 to treat Type 2 Diabetes. The experimental process involved the reaction of N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide(cas: 456-12-2).HPLC of Formula: 456-12-2
The Article related to aegle marmelos phytochem antidiabetic mol dynamics simulation, aegle marmelos, dpp-4, type 2 diabetes, igemdock, molecular dynamics simulations, Placeholder for records without volume info and other aspects.HPLC of Formula: 456-12-2
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