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

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

doi:10.1080/14756366.2020.1862102

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

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

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

Journal of enzyme inhibition and medicinal chemistry, Vol.36(1), pp.469-479

01/01/2021

DOI: https://doi.org/10.1080/14756366.2020.1862102

PMCID: 7822066

PMID: 33472446

Abstract

Carbonic Anhydrase Inhibitors - chemistry

Carbonic Anhydrase Inhibitors - isolation & purification

Carbonic Anhydrase Inhibitors - pharmacology

Carbonic Anhydrases - metabolism

Dose-Response Relationship, Drug

Humans

Isoenzymes - antagonists & inhibitors

Isoenzymes - metabolism

Molecular Docking Simulation

Molecular Dynamics Simulation

Molecular Structure

Structure-Activity Relationship

Sulfonamides - chemistry

Sulfonamides - isolation & purification

Sulfonamides - pharmacology

Vibrio cholerae - enzymology

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.

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Title: Inhibition of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae with aromatic sulphonamides and clinically licenced drugs - a joint docking/molecular dynamics study
Creators - without role: Alessandro Bonardi - University of Florence
Alessio Nocentini - University of Florence
Sameh Mohamed Osman - King Saud University
Fatmah Ali Alasmary - King Saud University
Tahani Mazyad Almutairi - King Saud University
Dalal Saied Abdullah - King Saud University
Paola Gratteri - University of Florence
Claudiu T Supuran - Department NEUROFARBA - Pharmaceutical and Nutraceutical Section, University of Firenze, Sesto Fiorentino, Italy
Publication Details: Journal of enzyme inhibition and medicinal chemistry, Vol.36(1), pp.469-479
Identifiers: 9949282408331
Academic Unit: King Saud University
Language: English
Resource Type: Journal article