alexa Abstract | Molecular docking and dynamic studies of different Histidine derivatives as HDAC2 inhibitors

Journal of Chemical and Pharmaceutical Research
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Original Articles Open Access


Histone deacetylases 2 (HDAC2) proteins belongs to Class I histone deacetylase (HDAC) family and an important target for the treatment of different types of cancer. Of the various HDAC2 inhibitors, our earlier investigations proved that presence of histidine moiety yielded better clinical results. The search of histidine containing compounds is done extensively which yielded a total of 1284 hit compounds. The chosen compounds were subjected to molecular docking in the active site of HDAC2 (PDB: 3MAX) and screening done based on Lipinski rule of 5, resulted in twenty hit compounds as novel potential HDAC2 inhibitors. The careful analysis of the investigation gave the compound ZINC13282319-(2S)-2-(3-aminopropanamido)-3-(3H-imidazol-4-yl)propanoic acid as the most promising compound based on the docking score and hydrogen bond interaction. The best possible interactions of the lead compounds are simulated for stability using molecular dynamics. The results of this investigation provide valuable information on the design of highly selective histidine derivatives.

To read the full article Peer-reviewed Article PDF image

Author(s): Geetha Ramakrishnan and Naresh Kandakatla


HDAC2 inhibitors, Histidine Derivatives, Molecular Docking, Molecular Dynamics simulation, Molecular docking, inhibitors

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version