Screening and Repurposing as an Important Approach for DNA Methyltransferase1 Enzyme Inhibitor Drug Finding by Using Molecular Operating Environment Software

Abstract

The inhibition of enzymes are very important in the discovery of drugs, especially in the epigenetic regulators such as DNA methyltransferase 1, critical enzyme in DNA methylation linked to cancer and other diseases. This study, the Molecular Operating Environment  software was used to achieve virtual screening and drug repurposing in finding of potential DNA methyltransferase 1 enzyme inhibitors. Approach of this study focused on screening of a library of some of FDA-approved drugs for their binding affinity and complementary to DNA methyltransferase 1 enzyme using molecular docking steps. Through screening, telmisartan an angiotensin II receptor blocker appeared with proper binding at the DNA methyltransferase 1 enzyme catalytic site. Analysis showed key hydrogen bonds and ionic bonds responsible for its inhibitory effect. This research highlights the importance of computational tools in drug retargeting, cleared how molecular operating environment can lead the identification and repurposing of existing medications for novel therapeutic uses. Results provide a foundation for further experimental studies to validate telmisartan as a potential   DNA methyltransferase 1 enzyme inhibitor.