Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations

A comparative modeling and molecular docking study onMycobacterium tuberculosistargets involved in peptidoglycan biosynthesis

(2016) Zeynab Fakhar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design and synthesis of novel quinoline–aminopiperidine hybrid analogues as Mycobacterium tuberculosis DNA gyraseB inhibitors

(2015) Brahmam Medapi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Computational Sampling and Simulation Based Assessment of Novel Mycobacterium tuberculosis Glutamine Synthetase Inhibitors: Study Involving Structure Based Drug Design and Free Energy Perturbation

(2015) Priyanka Suryadevara et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase

(2015) S.V.G. Reddy et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design of NovelMycobacterium tuberculosisPantothenate Synthetase Inhibitors: Virtual Screening, Synthesis and In Vitro Biological Activities

(2015) Parthiban Brindha Devi et al.   Molecular Informatics

Modeling and Docking Studies on Novel Mutants (K71L and T204V) of the ATPase Domain of Human Heat Shock 70 kDa Protein 1

(2014) Asita Elengoe et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Discovery of Novel Mycobacterial DNA Gyrase B Inhibitors: In Silico and In Vitro Biological Evaluation

(2014) Shalini Saxena et al.   Molecular Informatics

Murgocil is a Highly Bioactive Staphylococcal-Specific Inhibitor of the Peptidoglycan Glycosyltransferase Enzyme MurG

(2013) Paul A. Mann et al.   ACS Chemical Biology

Bedaquiline: A new drug approved for treatment of multidrug-resistant tuberculosis

(2013) Shashank Deoghare   INDIAN JOURNAL OF PHARMACOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation