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

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.
PMID: 31831957 [PubMed]

Source: Bioinformation - December 14, 2019 Category: Bioinformatics Authors: Meenakumari K, Bupesh G, Vasanth S, Vasu CA, Pandian K, Prabhu K, Prasath S Tags: Bioinformation Source Type: research