Cancer epigenetics research has advanced significantly in the previous 30 years. From embryogenesis to adulthood, epigenetic events play a role in the human life cycle. It is important to understand that epigenetic misregulation may contribute to cancer formation, and we must continue to search for anti-neoplastic epi-drugs. Taking this into account, our first goal is to use virtual screening to find effective epi-drugs from the ZINC database, as well as to investigate the validity of virtual screening. The second goal is to use a docking experiment to investigate the binding conformation of the highest affinity ligands against macromolecules.
Our Virtual Screening by Docking (VSDK) technique and procedure were used to accomplish the virtual screening. The ZINC database downloads small compounds at random. AutoDock 4.2.6 and AutoDock Tool were utilised in the docking experiment.The successful virtual screening of the 2778 tiny molecules chosen at random from the ZINC database took eight to ten hours. The first rated inhibitors of histone H2B E76K mutant (HHEM) and DNA methyltransferase (DNMT) were 1H-1,2,4-triazole-3,5-diamine and 2-ethyl-1,3,4-oxadiazole, respectively.
Conclusion: Most of the top 10 HHEM and DNMT inhibitors have 5-member rings in their chemical structures, as determined by virtual screening. A virtual screening experiment would be considered effective if the affinity difference between the top and bottom 10 compounds was greater than two times. The histogram chart of AutoDock4 runs showed two or three hydrogen bonds in the lowest affinity region, indicating a consistent conformation docking.Author(S) Details
Eiichi Akaho
Faculty of Pharmaceutical Sciences, Kobe Gakuin Univercity, 1-1-3 Minatojima, Chuo-ku, Kobe, 6508586, Japan.
View Book:- https://stm.bookpi.org/CAPRD-V7/article/view/5412
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