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Molecular Modeling and Molecular Dynamics Studies of Hydralazine with Human DNA Methyltransferase 1 |
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| Authors: | Narender Singh Dr Alfonso Dueñas‐González Dr Frank Lyko Dr Jose L Medina‐Franco Dr |
| Affiliation: | 1. Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St.?Lucie, FL 34987 (USA), Fax: (+1)?772‐345‐4685;2. Unidad de Investigación Biomédica en Cáncer, Instituto de Investigaciones Biomédicas, Universidad Nacional Autónoma de México, Instituto Nacional de Cancerología, Mexico City (Mexico);3. Division of Epigenetics, Deutsches Krebsforschungszentrum, Im Neuenheimer Feld 580, 69120 Heidelberg (Germany);4. Division of Basic Research, Instituto Nacional de Cancerología, Av. San Fernando 22, Mexico City 14080 (Mexico) |
| Abstract: | A series of DNA methyltransferase 1 (DNMT1) inhibitors were modeled by docking and molecular dynamics studies to rationalize their activity. Our findings will be valuable in guiding research efforts toward the rational design and virtual screening of novel DNMT inhibitors.  |
| Keywords: | DNA methylation docking drug design epigenetics molecular dynamics |