In 2022,Stitou, Mourad; Toufik, Hamid; Akabli, Taoufik; Lamchouri, Fatima published an article in Journal of Molecular Modeling. The title of the article was 《Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations》.Category: imidazoles-derivatives The author mentioned the following in the article:
Human phosphatidylethanolamine binding protein 1 (hPEBP1) is a novel target affecting many cellular signaling pathways involved in the formation of metastases. It can be used in the treatment of many cases of cancer. For these reasons, pharmaceutical companies use computational approaches, including multi-QSAR (2D, 3D, and hologram QSAR) anal., homol. modeling, mol. docking anal., and mol. dynamic simulations, to speed up the drug discovery process. In this paper, QSAR modeling was conducted using two quantum chem. optimization methods (AM1 and DFT levels). As per PLS results, we found that the DFT/B3LYP method presents high predictability according to 2D-QSAR, CoMFA, CoMSIA, and hologram QSAR studies, with Q2 of 0.81, 0.67, 0.79, and 0.67, and external power with R2pred of 0.78, 0.58, 0.66, and 0.56, resp. This result has been validated by CoMFA/CoMSIA graphics, which suggests that electrostatic fields combined with hydrogen bond donor/acceptor fields are beneficial to the antiproliferative activity. While the hologram QSAR models show the contributions of each fragment in improving the activity. The results from QSAR analyses revealed that ursolic acids with heterocyclic rings could improve the activities. Ramachandran plot validated the modeled PEBP1 protein. Mol. docking and MD simulations revealed that the hydrophobic and hydrogen bond interactions are dominant in the PEBP1′s pocket. These results were used to predict in silico structures of three new compounds with potential anticancer activity. Similar mol. docking stability studies and mol. dynamics simulations were conducted. The results came from multiple reactions, including the reaction of 1-Methyl-1H-imidazole(cas: 616-47-7Category: imidazoles-derivatives)
1-Methyl-1H-imidazole(cas: 616-47-7) is used as a precursor for the synthesis of pyrrole-imidazole polyamides, ionic liquids such as 1-butyl-3-methylimidazolium hexafluorophosphate.Category: imidazoles-derivatives
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem