Computer-Aided Design of Orally Bioavailable Pyrrolidine Carboxamide Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Pharmacokinetic Profiles

Computer-Aided Design of Orally Bioavailable Pyrrolidine Carboxamide Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Pharmacokinetic Profiles

We have carried out a computational structure-based design of new potent pyrrolidine carboxamide (PCAMs) inhibitors of enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models of InhA-PCAMx complexes were prepared by in situ modification of the c...

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Bibliographic Details
Main Authors: Affiba Florance Kouassi, Mawa Kone, Melalie Keita, Akori Esmel, Eugene Megnassan, Yao Thomas N’Guessan, Vladimir Frecer, Stanislav Miertus
Format: Article
Language:English
Published: MDPI AG 2015-12-01
Series:International Journal of Molecular Sciences
Subjects:
tuberculosis
pyrrolidine carboxamides
InhA inhibitors
molecular modeling
QSAR model
pharmacophore model
virtual combinatorial library
in silico screening
ADME properties
Online Access:http://www.mdpi.com/1422-0067/16/12/26196

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