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To account for the important docking interactions between the UBSAs ligand and hCA II enzyme, a molecular docking program AutoDock Vina is used. The molecular docking results obtained by AutoDock Vina revealed that the docked conformer has root mean square deviation value less than 1.50 \u00c5 compared to X\u2010ray crystal structures. The inhibitory activity of UBSA ligands against hCA II is found to be in good agreement with the experimental results. The thermodynamic parameters for inhibitor binding show that hydrogen bonding, hydrophilic, and hydrophobic interactions play a major role in explaining the diverse inhibitory range of these derivatives. Additionally, natural bond orbital analysis is performed to characterize the ligand\u2013metal charge transfer stability. The insights gained from this study have great potential to design new hCA\u2010II inhibitor, 4\u2010[3\u2010(1\u2010p\u2010Tolyl\u20104\u2010trifluoromethyl\u20101H\u2010pyrazol\u20103\u2010yl)\u2010ureido]\u2010benzenesulfonamide, which belongs to the family of UBSA inhibitors and shows similar type of inhibitor potency with hCA II. This work also reveals that a QM\/MM model and molecular docking method are computationally feasible and accurate for studying substrate\u2013protein inhibition. \u00a9 2013 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.23335","type":"journal-article","created":{"date-parts":[[2013,5,24]],"date-time":"2013-05-24T12:24:38Z","timestamp":1369398278000},"page":"1907-1916","source":"Crossref","is-referenced-by-count":6,"title":["Binding affinity of substituted ureido\u2010benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition"],"prefix":"10.1002","volume":"34","author":[{"given":"Chandan","family":"Sahu","sequence":"first","affiliation":[{"name":"Department of Spectroscopy Indian Association for the Cultivation of Science  Jadavpur Kolkata 700032 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaushik","family":"Sen","sequence":"additional","affiliation":[{"name":"Department of Spectroscopy Indian Association for the Cultivation of Science  Jadavpur Kolkata 700032 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Srimanta","family":"Pakhira","sequence":"additional","affiliation":[{"name":"Department of Spectroscopy Indian Association for the Cultivation of Science  Jadavpur Kolkata 700032 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bhaskar","family":"Mondal","sequence":"additional","affiliation":[{"name":"Department of Pure and Applied Chemistry University of Strathclyde Glasgow G1 1XL United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abhijit K.","family":"Das","sequence":"additional","affiliation":[{"name":"Department of Spectroscopy Indian Association for the Cultivation of Science  Jadavpur Kolkata 700032 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2013,5,24]]},"reference":[{"key":"e_1_2_6_1_1","unstructured":"S.Lindskog T. 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