The DNA methyltransferases (DNMT) comprise a family of different isoforms enzymes that have a central role in epigenetic gene regulation. Recently studies reveal that DNMTs are promising targets for the treatment of different types of cancer and other diseases [1-2].
In the present work, we determine possible computational drug candidates for DNMT3A from an extensive Chemspace database, which contains 9436 compounds. We carry out a virtual screening analysis based on two principal methods: molecular docking method [3-4] wielding two different software packages (MOE and LeDock) employing the crystallographic information available in RSCB Protein Data Bank; and Statistical-based database fingerprint method (SB- DFPs) [5]. After filter the results achieved, we obtained 80 compounds called compounds selected from consensus analysis (CS). The CS was subsequently brought under in silico analysis to evaluate some Drug like descriptors using the DataWarrior package. In conclusion, we obtained 32 potential computational candidates as inhibitors of DNMT3A.

Virtual screening of a database focused on DNMT inhibitors

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