Discovery of new inhibitors of Mycobacterium tuberculosis InhA enzyme using virtual screening and a 3D-pharmacophore-based approach.

Pauli, Ivani; dos Santos, Ricardo N; Rostirolla, Diana C; Martinelli, Leonardo K; Ducati, Rodrigo G; Timmers, Luís F S M; Basso, Luiz A; Santos, Diógenes S; Guido, Rafael V C; Andricopulo, Adriano D; Norberto de Souza, Osmar

Pauli, Ivani; dos Santos, Ricardo N; Rostirolla, Diana C; Martinelli, Leonardo K; Ducati, Rodrigo G; Timmers, Luís F S M; Basso, Luiz A; Santos, Diógenes S; Guido, Rafael V C; Andricopulo, Adriano D; Norberto de Souza, Osmar.

Affiliation

Pauli I; Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas - LABIO, Faculdade de Informática, PUCRS , Brazil.

J Chem Inf Model ; 53(9): 2390-401, 2013 Sep 23.

Article in En | MEDLINE | ID: mdl-23889525

Subject(s)

Bacterial Proteins/antagonists & inhibitors; Enzyme Inhibitors/pharmacology; Molecular Docking Simulation; Mycobacterium tuberculosis/enzymology; Oxidoreductases/antagonists & inhibitors; User-Computer Interface; Bacterial Proteins/chemistry; Bacterial Proteins/metabolism; Drug Evaluation, Preclinical; Enzyme Inhibitors/chemistry; Enzyme Inhibitors/metabolism; Ligands; Oxidoreductases/chemistry; Oxidoreductases/metabolism; Protein Conformation

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Oxidoreductases / Bacterial Proteins / User-Computer Interface / Enzyme Inhibitors / Molecular Docking Simulation / Mycobacterium tuberculosis Type of study: Diagnostic_studies / Prognostic_studies / Screening_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2013 Type: Article Affiliation country: Brazil

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