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弱碳酸酐酶酯酶活性的机制解释。

Mechanistic Explanation of the Weak Carbonic Anhydrase's Esterase Activity.

作者信息

Piazzetta Paolo, Marino Tiziana, Russo Nino

机构信息

Dipartimento di Chimica e Tecnologie Chimiche (CTC), Università della Calabria, 87036 Arcavacata di Rende (CS), Italy.

出版信息

Molecules. 2017 Jun 18;22(6):1009. doi: 10.3390/molecules22061009.

DOI:10.3390/molecules22061009
PMID:28629166
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6152773/
Abstract

In order to elucidate the elementary mechanism of the promiscuous esterase activity of human carbonic anhydrase (h-CA), we present an accurate theoretical investigation on the hydrolysis of fully-acetylated d-glucose functionalized as sulfamate. This h-CA's inhibitor is of potential relevance in cancer therapy. The study has been performed within the framework of three-layer ONIOM (QM-high:QM'-medium:MM-low) hybrid approach. The computations revealed that the hydrolysis process is not energetically favored, in agreement with the observed weak carbonic anhydrase's esterase activity.

摘要

为了阐明人类碳酸酐酶（h-CA）混杂酯酶活性的基本机制，我们对作为氨基磺酸盐功能化的全乙酰化d-葡萄糖的水解进行了精确的理论研究。这种h-CA抑制剂在癌症治疗中具有潜在的相关性。该研究是在三层ONIOM（QM高：QM'中：MM低）混合方法的框架内进行的。计算结果表明，水解过程在能量上并不有利，这与观察到的碳酸酐酶的弱酯酶活性一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/262ab3884301/molecules-22-01009-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/a8dd2a2fd093/molecules-22-01009-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/ca76cfd68af9/molecules-22-01009-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/f271ae48df82/molecules-22-01009-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/a75b6f795eb5/molecules-22-01009-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/29800c37bade/molecules-22-01009-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/5549dcb9848c/molecules-22-01009-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/54ff2caf5c48/molecules-22-01009-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/98effda5bce1/molecules-22-01009-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/262ab3884301/molecules-22-01009-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/a8dd2a2fd093/molecules-22-01009-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/ca76cfd68af9/molecules-22-01009-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/f271ae48df82/molecules-22-01009-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/a75b6f795eb5/molecules-22-01009-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/29800c37bade/molecules-22-01009-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/5549dcb9848c/molecules-22-01009-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/54ff2caf5c48/molecules-22-01009-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/98effda5bce1/molecules-22-01009-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f23a/6152773/262ab3884301/molecules-22-01009-g008.jpg

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