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Bioinformation. 2019 May 30;15(6):380-387. doi: 10.6026/97320630015380. eCollection 2019.

Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors.

Author information

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

Abstract

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

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