PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 9311626-0 1997 Human liver carboxylesterase hCE-1: binding specificity for cocaine, heroin, and their metabolites and analogs. Cocaine 60-67 carboxylesterase 1 Homo sapiens 29-34 31717501-0 2019 Catalytic Hydrolysis Mechanism of Cocaine by Human Carboxylesterase 1: An Orthoester Intermediate Slows Down the Reaction. Cocaine 34-41 carboxylesterase 1 Homo sapiens 51-69 31717501-2 2019 In this work, we studied the catalytic hydrolysis mechanism of hCES1 by the quantum mechanics computation method, using cocaine as a model substrate. Cocaine 120-127 carboxylesterase 1 Homo sapiens 63-68 31717501-5 2019 Moreover, orthoester intermediates were found in hCES1-catalyzed cocaine hydrolysis reaction, which significantly elevate the free energy barrier and slow down the reaction. Cocaine 65-72 carboxylesterase 1 Homo sapiens 49-54 29951737-8 2018 Bacterial carboxylesterases pnbA1 and pnbA2 mimic hCE1 and not hCE2 in its reaction pathways hydrolysing cocaine into benzoylecgonine and methanol rather than ecgonine methyl ester and benzoic acid. Cocaine 105-112 carboxylesterase 1 Homo sapiens 10-27 29951737-8 2018 Bacterial carboxylesterases pnbA1 and pnbA2 mimic hCE1 and not hCE2 in its reaction pathways hydrolysing cocaine into benzoylecgonine and methanol rather than ecgonine methyl ester and benzoic acid. Cocaine 105-112 carboxylesterase 1 Homo sapiens 50-54 23647544-2 2013 The bindings of the substrates of different lengths and cocaine to hCES1 at two different binding sites, catalytic site and Z-site, were studies through MD simulations. Cocaine 56-63 carboxylesterase 1 Homo sapiens 67-72 20649590-1 2010 BACKGROUND AND PURPOSE: Carboxylesterases (CEs) metabolize a wide range of xenobiotic substrates including heroin, cocaine, meperidine and the anticancer agent CPT-11. Cocaine 115-122 carboxylesterase 1 Homo sapiens 24-41 20649590-6 2010 These results correlated well with computer-assisted molecular modelling studies that suggested that hydrolysis of cocaine by hCE1 (CES1), would be unlikely to occur. Cocaine 115-122 carboxylesterase 1 Homo sapiens 126-130 20649590-6 2010 These results correlated well with computer-assisted molecular modelling studies that suggested that hydrolysis of cocaine by hCE1 (CES1), would be unlikely to occur. Cocaine 115-122 carboxylesterase 1 Homo sapiens 132-136 18273909-9 2008 It is at least 71% identical to such mammalian carboxylesterases as human carboxylesterase 1 with affinities toward hydrophobic substrates and known to activate prodrugs, metabolize active drugs, as well as detoxify various substances such as cocaine and food-derived esters. Cocaine 243-250 carboxylesterase 1 Homo sapiens 47-64 18273909-9 2008 It is at least 71% identical to such mammalian carboxylesterases as human carboxylesterase 1 with affinities toward hydrophobic substrates and known to activate prodrugs, metabolize active drugs, as well as detoxify various substances such as cocaine and food-derived esters. Cocaine 243-250 carboxylesterase 1 Homo sapiens 74-92 12773168-2 2003 hCE1 catalyses the hydrolysis of heroin and cocaine, and the transesterification of cocaine in the presence of ethanol to the toxic metabolite cocaethylene. Cocaine 44-51 carboxylesterase 1 Homo sapiens 0-4 12773168-2 2003 hCE1 catalyses the hydrolysis of heroin and cocaine, and the transesterification of cocaine in the presence of ethanol to the toxic metabolite cocaethylene. Cocaine 84-91 carboxylesterase 1 Homo sapiens 0-4 12773168-3 2003 We have determined the crystal structures of hCE1 in complex with either the cocaine analogue homatropine or the heroin analogue naloxone. Cocaine 77-84 carboxylesterase 1 Homo sapiens 45-49 12679808-2 2003 Human carboxylesterase 1 (hCE1) is a broad-spectrum bioscavenger that catalyzes the hydrolysis of heroin and cocaine, and the detoxification of organophosphate chemical weapons, such as sarin, soman and tabun. Cocaine 109-116 carboxylesterase 1 Homo sapiens 6-24 12679808-2 2003 Human carboxylesterase 1 (hCE1) is a broad-spectrum bioscavenger that catalyzes the hydrolysis of heroin and cocaine, and the detoxification of organophosphate chemical weapons, such as sarin, soman and tabun. Cocaine 109-116 carboxylesterase 1 Homo sapiens 26-30 12679808-3 2003 Crystal structures of the hCE1 glycoprotein in complex with the cocaine analog homatropine and the heroin analog naloxone provide explicit details about narcotic metabolism in humans. Cocaine 64-71 carboxylesterase 1 Homo sapiens 26-30 10381793-2 1999 Two carboxylesterases, hCE-1 and hCE-2, have been purified and characterized with respect to their role in cocaine and heroin hydrolysis. Cocaine 107-114 carboxylesterase 1 Homo sapiens 4-21 10381793-2 1999 Two carboxylesterases, hCE-1 and hCE-2, have been purified and characterized with respect to their role in cocaine and heroin hydrolysis. Cocaine 107-114 carboxylesterase 1 Homo sapiens 23-28 30095924-0 2018 Catalytic Reaction Mechanism for Drug Metabolism in Human Carboxylesterase-1: Cocaine Hydrolysis Pathway. Cocaine 78-85 carboxylesterase 1 Homo sapiens 58-76 30095924-3 2018 In this study, we performed extensive computational modeling and simulations to understand the fundamental reaction mechanism of cocaine hydrolysis catalyzed by CE-1, revealing that CE-1-catalyzed cocaine hydrolysis follows a novel reaction pathway with only two reaction steps: a single-step acylation process and a single-step deacylation process. Cocaine 129-136 carboxylesterase 1 Homo sapiens 161-165 30095924-3 2018 In this study, we performed extensive computational modeling and simulations to understand the fundamental reaction mechanism of cocaine hydrolysis catalyzed by CE-1, revealing that CE-1-catalyzed cocaine hydrolysis follows a novel reaction pathway with only two reaction steps: a single-step acylation process and a single-step deacylation process. Cocaine 129-136 carboxylesterase 1 Homo sapiens 182-186 30095924-3 2018 In this study, we performed extensive computational modeling and simulations to understand the fundamental reaction mechanism of cocaine hydrolysis catalyzed by CE-1, revealing that CE-1-catalyzed cocaine hydrolysis follows a novel reaction pathway with only two reaction steps: a single-step acylation process and a single-step deacylation process. Cocaine 197-204 carboxylesterase 1 Homo sapiens 161-165 30095924-3 2018 In this study, we performed extensive computational modeling and simulations to understand the fundamental reaction mechanism of cocaine hydrolysis catalyzed by CE-1, revealing that CE-1-catalyzed cocaine hydrolysis follows a novel reaction pathway with only two reaction steps: a single-step acylation process and a single-step deacylation process. Cocaine 197-204 carboxylesterase 1 Homo sapiens 182-186 30095924-7 2018 Further, in vitro experimental kinetic analysis was performed for human CE-1-catalyzed cocaine hydrolysis. Cocaine 87-94 carboxylesterase 1 Homo sapiens 72-76 30095924-8 2018 For CE-1-catalyzed cocaine hydrolysis, the computationally predicted free energy barrier (20.1 kcal/mol) is reasonably close to the experimentally derived turnover number ( kcat = 0.058 min-1), indicating the reasonability of the computational results. Cocaine 19-26 carboxylesterase 1 Homo sapiens 4-8 25445008-1 2015 Human esterases such as the human carboxylesterases (hCES) are important for the catalytic ester hydrolysis of xenobiotics and they play an important role in the detoxification of drugs (e.g., cocaine) but also in the activation of prodrugs (e.g., ramipril). Cocaine 193-200 carboxylesterase 1 Homo sapiens 34-51 9311626-1 1997 Purified human liver carboxylesterase (hCE-1) catalyzes the hydrolysis of cocaine to form benzoylecgonine, the deacetylation of heroin to form 6-acetylmorphine, and the ethanol-dependent transesterification of cocaine to form cocaethylene. Cocaine 74-81 carboxylesterase 1 Homo sapiens 39-44 9311626-1 1997 Purified human liver carboxylesterase (hCE-1) catalyzes the hydrolysis of cocaine to form benzoylecgonine, the deacetylation of heroin to form 6-acetylmorphine, and the ethanol-dependent transesterification of cocaine to form cocaethylene. Cocaine 210-217 carboxylesterase 1 Homo sapiens 39-44 9311626-2 1997 In this study, the binding affinities of cocaine, cocaine metabolites and analogs, heroin, morphine, and 6-acetylmorphine for hCE-1 were evaluated by measuring their kinetic inhibition constants with 4-methylumbelliferyl acetate in a rapid spectrophotometric assay. Cocaine 41-48 carboxylesterase 1 Homo sapiens 126-131 9311626-2 1997 In this study, the binding affinities of cocaine, cocaine metabolites and analogs, heroin, morphine, and 6-acetylmorphine for hCE-1 were evaluated by measuring their kinetic inhibition constants with 4-methylumbelliferyl acetate in a rapid spectrophotometric assay. Cocaine 50-57 carboxylesterase 1 Homo sapiens 126-131 9169443-10 1997 hCE-2 exhibited different drug ester substrate specificity from the human liver carboxylesterase called hCE-1, which hydrolyzes the methyl ester of cocaine. Cocaine 148-155 carboxylesterase 1 Homo sapiens 104-109 8930175-0 1996 Metabolism of cocaine and heroin is catalyzed by the same human liver carboxylesterases. Cocaine 14-21 carboxylesterase 1 Homo sapiens 70-87 8930175-12 1996 Cocaine competitively inhibited hCE-1-, hCE-2- and pseudocholinesterase-catalyzed hydrolysis of heroin to 6-monoacetylmorphine (Ki = 530, 460 and 130 microM, respectively) and 6-monoacetylmorphine hydrolysis to morphine (Ki = 710, 220 and 830 microM, respectively). Cocaine 0-7 carboxylesterase 1 Homo sapiens 32-37 8930175-6 1996 Pseudocholinesterase and two human liver carboxylesterases [human liver carboxylesterase form 1 (hCE-1) and human liver carboxylesterase form 2 (hCE-2)] catalyze the rapid hydrolysis of ester linkages in cocaine. Cocaine 204-211 carboxylesterase 1 Homo sapiens 41-58 8930175-6 1996 Pseudocholinesterase and two human liver carboxylesterases [human liver carboxylesterase form 1 (hCE-1) and human liver carboxylesterase form 2 (hCE-2)] catalyze the rapid hydrolysis of ester linkages in cocaine. Cocaine 204-211 carboxylesterase 1 Homo sapiens 97-102 7980644-4 1994 The carboxylesterase obeys simple Michaelis-Menten kinetics with Km values of 116 microM for cocaine and 43 mM for ethanol. Cocaine 93-100 carboxylesterase 1 Homo sapiens 4-20