共 25 条
Structure-activity relationship studies for inhibitors for vancomycin-resistant Enterococcus and human carbonic anhydrases
被引:22
作者:

An, Weiwei
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机构:
Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Holly, Katrina J.
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Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

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Imhoff, Ryan D.
论文数: 0 引用数: 0
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机构:
Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Hewitt, Chad. S.
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Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Abutaleb, Nader S.
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h-index: 0
机构:
Virginia Polytech Inst & State Univ, Virginia Maryland Coll Vet Med, Dept Biomed Sci & Pathobiol, Blacksburg, VA 24061 USA
Virginia Polytech Inst & State Univ, Ctr Emerging Zoonot & Arthropod Borne Pathogens, Blacksburg, VA 24061 USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Cao, Xufeng
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Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Seleem, Mohamed N.
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h-index: 0
机构:
Univ Florence, Dept NEUROFARBA, Sect Pharmaceut & Nutraceut Sci, Florence, Italy
Virginia Polytech Inst & State Univ, Ctr Emerging Zoonot & Arthropod Borne Pathogens, Blacksburg, VA 24061 USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Supuran, Claudiu T.
论文数: 0 引用数: 0
h-index: 0
机构:
Virginia Polytech Inst & State Univ, Virginia Maryland Coll Vet Med, Dept Biomed Sci & Pathobiol, Blacksburg, VA 24061 USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA

Flaherty, Daniel P.
论文数: 0 引用数: 0
h-index: 0
机构:
Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA
Purdue Inst Drug Discovery, W Lafayette, IN USA
Purdue Inst Inflammat Immunol & Infect Dis, W Lafayette, IN USA Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA
机构:
[1] Purdue Univ, Coll Pharm, Dept Med Chem & Mol Pharmacol, W Lafayette, IN USA
[2] Univ Florence, Dept NEUROFARBA, Sect Pharmaceut & Nutraceut Sci, Florence, Italy
[3] Virginia Polytech Inst & State Univ, Virginia Maryland Coll Vet Med, Dept Biomed Sci & Pathobiol, Blacksburg, VA 24061 USA
[4] Virginia Polytech Inst & State Univ, Ctr Emerging Zoonot & Arthropod Borne Pathogens, Blacksburg, VA 24061 USA
[5] Purdue Inst Drug Discovery, W Lafayette, IN USA
[6] Purdue Inst Inflammat Immunol & Infect Dis, W Lafayette, IN USA
关键词:
Carbonic anhydrase inhibitors;
vancomycin-resistant Enterococcus;
antibiotics;
drug repurposing;
SULFONAMIDE INHIBITION;
HELICOBACTER-PYLORI;
ANION INHIBITION;
D O I:
10.1080/14756366.2022.2092729
中图分类号:
Q5 [生物化学];
Q7 [分子生物学];
学科分类号:
071010 ;
081704 ;
摘要:
Vancomycin-resistant enterococci (VRE), consisting of pathogenic Enterococcus faecalis and E. faecium, is a leading cause of hospital-acquired infections (HAIs). We recently repurposed the FDA-approved human carbonic anhydrase (CA) inhibitor acetazolamide (AZM) against VRE agent with the likely mechanism of action for the molecules being inhibition of one, or both, of the bacterial CA isoforms expressed in VRE. To elucidate how inhibitor binding to the enzymes relates to MIC, we further characterised the inhibition constants (K (i)) against the E. faecium alpha-CA (Ef alpha-CA) and gamma-CA (Ef gamma-CA), as well as against human CA I (hCAI) and human CA II (hCAII) to assess selectivity. We have also utilised homology modelling and molecular dynamics (MD) simulations to gain a better understanding of the potential interactions the molecules are making with the targets. In this paper, we elaborate on the SAR for the AZM analogs as it pertains to MIC and K (i) for each CA.
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页码:1838 / 1844
页数:7
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