Docking simulations and QM/MM studies between isoniazid prodrug, catalase-peroxidase (KatG) and S315T mutant from Mycobacterium tuberculosis

Computational and Mathematical Methods in Medicine

Volumn 8, Issue 2, 2007, Pages 113-124

  da Cunha, E F F ^a,b   Ramalho, T C ^a   de Alencastro, R B ^c   Maia, E R ^d  

^a CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

^b FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

^c FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^d UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Docking; Isoniazid; Mycobacterium tuberculosisKatG; QM MM

Indexed keywords

AMINO ACIDS; DOCKING;

CATALASE-PEROXIDASE; DOCKING SIMULATIONS; INTERACTION MODES; ISONIAZID; MYCOBACTERIUM TUBERCULOSIS; MYCOBACTERIUM TUBERCULOSISKATG; QM/MM; THEORETICAL CALCULATIONS;

HYDRAZINE;

CATALASE; ISONIAZID; ISONICOTINIC ACID; PEROXIDASE; SERINE; THREONINE;

AMINO ACID SUBSTITUTION; ARTICLE; BACTERIAL MUTATION; BACTERIUM MUTANT; CALCULATION; DRUG BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; ENZYME STRUCTURE; IN VITRO STUDY; MOLECULAR MECHANICS; PROTEIN INTERACTION; QUANTUM MECHANICS; WILD TYPE;

MYCOBACTERIUM; MYCOBACTERIUM TUBERCULOSIS;

EID: 34249302021     PISSN: 1748670X     EISSN: 17486718     Source Type: Journal    
DOI: 10.1080/17486700701374292     Document Type: Article

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