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Bioinformation. 2019 Oct 31;15(10):744-749. doi: 10.6026/97320630015744. eCollection 2019.

Molecular docking based virtual screening of carbonic anhydrase IX with coumarin (a cinnamon compound) derived ligands.

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Research and Development Wing, Central Research Laboratory, Sree Balaji Medical College and Hospital (SBMCH), BIHER, Chrompet, Chennai-600044, India.
Department of Virology, King Institute of Preventive Medicine and Research, Guindy, Chennai-600032, India.
Department of Zoology, University of Madras, Guindy Campus, Tamil Nadu, India.
Department of Inorganic Chemistry, University of Madras, Guindy Campus, Tamil Nadu, India.
Department of Anantomy, Sree Balaji Medical College and Hospital, BIHER, Chromepet, Chennai.
Department of Biomedical Engineering, Bharath Institute of Higher Education and Research, Chennai-605005, Tamil Nadu, India.


It is of interest to design carbonic anhydrase IX (CAIX) inhibitors with improved features using molecular docking based virtual high through put screening of ligands. Coumarin (a cinnamon compound with pharmacological activity) is known as a potent phytal compound blocking tumor growth. Hence, a series of 17 coumarin derivatives were designed using the CHEMSKETCH software for docking analysis with CAIX. The catalytic site analysis of CAIX for binding with ligand molecules was completed using the SCHRODINGER package (2009). Thus, 17 ligands with optimal binding features with CAIX were selected following the calculation of ADME/T properties. We report ligands #41, #42, #19 and #15 showed good docking score, glide energy and hydrogen bond interactions without vdW clash. We further show that N-(3,4,5-trimethoxy-phenylcarbamoylmethyl) designated as compound #41 have the highest binding energy (-61.58) with optimal interactions with the catalytic residues (THR 199, PRO 201, HIS 119, HIS 94) of CAIX.


ADME/T; Carbonic anhydrase IX; GLIDE; coumarin; induced fit docking

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