Molecular Quantum Similarity, Chemical Reactivity and Database Screening of 3D Pharmacophores of the Protein Kinases A, B and G from Mycobacterium tuberculosis

Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

(2016) Alejandro Morales-Bayuelo   JOURNAL OF MOLECULAR MODELING

Virtual screening for the identification of novel inhibitors of Mycobacterium tuberculosis cell wall synthesis: Inhibitors targeting RmlB and RmlC

(2015) Ji-Xia Ren et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Evidence that phosphorylation of threonine in the GT motif triggers activation of PknA, a eukaryotic-type serine/threonine kinase fromMycobacterium tuberculosis

(2015) Sandeep K. Ravala et al.   FEBS Journal

Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydratase

(2015) Guilherme O. Petersen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Lead selection and characterization of antitubercular compounds using the Nested Chemical Library

(2015) Anna Sipos et al.   TUBERCULOSIS

Synthesis of new verapamil analogues and their evaluation in combination with rifampicin against Mycobacterium tuberculosis and molecular docking studies in the binding site of efflux protein Rv1258c

(2014) Kawaljit Singh et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design, synthesis and molecular docking of substituted 3-hydrazinyl-3-oxo-propanamides as anti-tubercular agents

(2014) Arshi Naqvi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Spectinamides: a new class of semisynthetic antituberculosis agents that overcome native drug efflux

(2014) Richard E Lee et al.   NATURE MEDICINE

Redesigned antibiotic combats drug-resistant tuberculosis

(2014) Megan Cully   NATURE REVIEWS DRUG DISCOVERY

Discovery of novel inhibitors targeting the Mycobacterium tuberculosis O-acetylserine sulfhydrylase (CysK1) using virtual high-throughput screening

(2013) Variam Ullas Jean kumar et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Advances in the development of new tuberculosis drugs and treatment regimens

(2013) Alimuddin Zumla et al.   NATURE REVIEWS DRUG DISCOVERY

Indolcarboxamide Is a Preclinical Candidate for Treating Multidrug-Resistant Tuberculosis

(2013) S. P. S. Rao et al.   Science Translational Medicine

A Human Type 5 Adenovirus-Based Tuberculosis Vaccine Induces Robust T Cell Responses in Humans Despite Preexisting Anti-Adenovirus Immunity

(2013) F. Smaill et al.   Science Translational Medicine

Substituted aminopyrimidine protein kinase B (PknB) inhibitors show activity against Mycobacterium tuberculosis

(2012) Timothy M. Chapman et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Collective Euclidian distances and quantum similarity

(2012) Ramon Carbó-Dorca   JOURNAL OF MATHEMATICAL CHEMISTRY

Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-l-lyxo-4-hexulose reductase (RmlD) identified by virtual screening

(2011) Yi Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Novel thiolactone–isatin hybrids as potential antimalarial and antitubercular agents

(2011) Renate H. Hans et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Facile transformation of Biginelli pyrimidin-2(1H)-ones to pyrimidines. In vitro evaluation as inhibitors of Mycobacterium tuberculosis and modulators of cytostatic activity

(2011) Kamaljit Singh et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Scaled Euclidian distances: a general dissimilarity index with a suitably defined geometrical foundation

(2011) Ramon Carbó-Dorca   JOURNAL OF MATHEMATICAL CHEMISTRY

AMP-activated protein kinase: a potential player in Alzheimer’s disease

(2011) Antero Salminen et al.   JOURNAL OF NEUROCHEMISTRY

Synthesis and in vitro antimalarial and antitubercular activity of gold(III) complexes containing thiosemicarbazone ligands

(2011) Setshaba D. Khanye et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Effective inhibitors of the essential kinase PknB and their potential as anti-mycobacterial agents

(2011) Kathryn E.A. Lougheed et al.   TUBERCULOSIS

AMP-activated protein kinase inhibits alkaline pH- and PKA-induced apical vacuolar H+-ATPase accumulation in epididymal clear cells

(2009) Kenneth R. Hallows et al.   AMERICAN JOURNAL OF PHYSIOLOGY-CELL PHYSIOLOGY

Synthesis, antimalarial and antitubercular activity of acetylenic chalcones

(2009) Renate H. Hans et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Through the “Gatekeeper Door”: Exploiting the Active Kinase Conformation

(2009) Fabio Zuccotto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Resistance to second-line injectables and treatment outcomes in multidrug-resistant and extensively drug-resistant tuberculosis cases

(2008) G. B. Migliori et al.   EUROPEAN RESPIRATORY JOURNAL

A novel drug discovery concept for tuberculosis: Inhibition of bacterial and host cell signalling

(2008) Rita Székely et al.   IMMUNOLOGY LETTERS

A new insight on the quantum quantitative structure-properties relationships

(2008) Ramon Carbó-Dorca et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY