Title

Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors

Authors

Murad Alsawalha¹, Srinivasa Rao Bolla², Naresh Kandakatla³, Venkatesan Srinivasadesikan^4,5, Vishnu Priya Veeraraghavan⁶, Krishna Mohan Surapaneni^7,*

Affiliation

¹Department of Chemical and Process Engineering Technology, Jubail Industrial College (JIC), P.O. Box 10099, Jubail Industrial City 31961, Kingdom of Saudi Arabia; ²Department of Anatomy, College of Medicine, Imam Abdulrahman Bin Faisal University, P.O.Box 2114, Dammam 31451, Kingdom of Saudi Arabia; ³Department of Chemistry, Sathyabama University, Jeppiaar Nagar, Chennai – 600 119, Tamil Nadu, India, 600119; ⁴Department of Applied Chemistry, National Chiao Tung University, Hsinchu, 300, Taiwan; ⁵Division of Chemistry, Department of Sciences and Humanities, Vignan's Foundation for Science, Technology and Research University, Vadlamudi, 522 213, Guntur, Andhra Pradesh, India; ⁶Department of Biochemistry, Saveetha Dental College, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, 162, P. H. Road, Velappanchavadi, Chennai – 600 077, Tamil Nadu, India; ⁷Department of Medical Biochemistry, College of Applied Medical Sciences in Jubail (CAMSJ), Imam Abdulrahman Bin Faisal University, Jubail Industrial City 35816, Kingdom

Email

Surapaneni Krishna Mohan - E-mail: skmohan@iau.edu.sa; *Corresponding author

Article Type

Research Article

Date

Received April 30, 2019; Accepted May 5, 2019; Published May 30, 2019

Histone deacetylase (HDAC2) belongs to the hydrolase family and a promising target for cancers. We reported 96 hydroxamic compounds optimized using hydrogen-donors, hydrophobic and electron withdrawing groups followed by molecular docking studies. The optimized compounds show good LibDock score and H-bond interaction in the active site of HDAC2. We selected 20 compounds as the best HDAC2 inhibitors based on the LibDock score, binding energy and hydrogen bonding. ADMET predictions on these compounds show good absorption, BBB penetration and no liver toxicity. We subsequently report four compounds selected as best HDAC2 inhibitors based on the LibDock, binding energy, H-bonding and ADMET properties.

Keywords

ADMET, histone deacetylase 2, hydroxamic acids, molecular docking

Citation

Alsawalha et al. Bioinformation 15(6): 380-387 (2019)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.