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用芳香族磺酰胺和临床许可药物对致病细菌的α-、β-和γ-碳酸酐酶进行抑制——一项联合对接/分子动力学研究。

Inhibition of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium with aromatic sulphonamides and clinically licenced drugs - a joint docking/molecular dynamics study.

作者信息

Bonardi Alessandro, Nocentini Alessio, Osman Sameh Mohamed, Alasmary Fatmah Ali, Almutairi Tahani Mazyad, Abdullah Dalal Saied, Gratteri Paola, Supuran Claudiu T

机构信息

Department NEUROFARBA - Pharmaceutical and Nutraceutical Section; Laboratory of Molecular Modeling Cheminformatics & QSAR, University of Firenze, Sesto Fiorentino, Italy.

Department NEUROFARBA - Pharmaceutical and Nutraceutical Section, University of Firenze, Sesto Fiorentino, Italy.

出版信息

J Enzyme Inhib Med Chem. 2021 Dec;36(1):469-479. doi: 10.1080/14756366.2020.1862102.

DOI:10.1080/14756366.2020.1862102
PMID:33472446
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7822066/
Abstract

The binding mode of aromatic sulphonamides and clinically licenced drugs to the three carbonic anhydrase (CA, EC 4.2.1.1) isoforms from the human pathogen was here thouroghly characterised by a joint docking and molecular dynamics protocol. In fact, VchCA, VchCAβ, and VchCAγ are crucial in the pathogen life cycle and growth and represent innovative targets to fight proliferation overcoming the spreading chemoresistance to the available drugs. A set of 40 sulphonamides/sulfamates VchCAs inhibitors was studied using the proteins homology built 3 D models unveiling the key and stable interactions responsible for a potent CA inhibition. This study has the aim to offer insights and guidelines for the future rational design of potent and selective inhibitors targeting CA isoforms from or other human pathogens.

摘要

本文通过联合对接和分子动力学协议，全面表征了芳香族磺酰胺和临床许可药物与人病原体的三种碳酸酐酶（CA，EC 4.2.1.1）同工型的结合模式。事实上，VchCA、VchCAβ和VchCAγ在病原体的生命周期和生长中至关重要，是对抗增殖、克服对现有药物的化疗耐药性传播的创新靶点。使用蛋白质同源性构建的三维模型研究了一组40种磺酰胺/氨基磺酸盐VchCAs抑制剂，揭示了导致有效CA抑制的关键和稳定相互作用。本研究旨在为未来合理设计针对该病原体或其他人类病原体的CA同工型的强效和选择性抑制剂提供见解和指导方针。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/90ec40c2175e/IENZ_A_1862102_F0004_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/a444536a51f8/IENZ_A_1862102_F0001_B.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/2a4ed06823ba/IENZ_A_1862102_F0002_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/1f4126e43f8e/IENZ_A_1862102_F0003_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/90ec40c2175e/IENZ_A_1862102_F0004_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/a444536a51f8/IENZ_A_1862102_F0001_B.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/2a4ed06823ba/IENZ_A_1862102_F0002_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/1f4126e43f8e/IENZ_A_1862102_F0003_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5ef3/7822066/90ec40c2175e/IENZ_A_1862102_F0004_C.jpg

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