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Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors



Murad Alsawalha1, Srinivasa Rao Bolla2, Naresh Kandakatla3, Venkatesan Srinivasadesikan4,5, Vishnu Priya Veeraraghavan6, Krishna Mohan Surapaneni7,*



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



Surapaneni Krishna Mohan - E-mail:; *Corresponding author


Article Type

Research Article



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.



ADMET, histone deacetylase 2, hydroxamic acids, molecular docking



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


Edited by

P Kangueane






Biomedical Informatics



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.