Binding of pyrazole-based inhibitors to Mycobacterium tuberculosis pantothenate synthetase: docking and MM-GB(PB)SA analysis

CamMedNP: Building the Cameroonian 3D structural natural products database for virtual screening

(2013) Fidele Ntie-Kang et al.   BMC Complementary and Alternative Medicine

Cameroonian medicinal plants: a bioactivity versus ethnobotanical survey and chemotaxonomic classification

(2013) Fidele Ntie-Kang et al.   BMC Complementary and Alternative Medicine

Bioactive natural products derived from the Central African flora against neglected tropical diseases and HIV

(2013) Denis Zofou et al.   NATURAL PRODUCT REPORTS

AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants

(2013) Fidele Ntie-Kang et al.   PLoS One

ConMedNP: a natural product library from Central African medicinal plants for drug discovery

(2013) Fidele Ntie-Kang et al.   RSC Advances

A discovery of novel Mycobacterium tuberculosis pantothenate synthetase inhibitors based on the molecular mechanism of actinomycin D inhibition

(2011) Yanhui Yang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Assessing Protein Kinase Selectivity with Molecular Dynamics and MM-PBSA Binding Free Energy Calculations

(2011) Elena Muzzioli et al.   Chemical Biology & Drug Design

Postprocessing of Protein−Ligand Docking Poses Using Linear Response MM-PB/SA: Application to Wee1 Kinase Inhibitors

(2010) Kanin Wichapong et al.   Journal of Chemical Information and Modeling

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Optimization of the Interligand Overhauser Effect for Fragment Linking: Application to Inhibitor Discovery againstMycobacterium tuberculosisPantothenate Synthetase

(2010) Pawel Sledz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A computational analysis of pyrazole-based inhibitors binding to Hsp90 using molecular dynamics simulation and the MM-GBSA method

(2010) Chang-Hong Yi et al.   MOLECULAR SIMULATION

Application of Fragment Growing and Fragment Linking to the Discovery of Inhibitors ofMycobacterium tuberculosisPantothenate Synthetase

(2009) Alvin W. Hung et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry

(2009) Duncan E. Scott et al.   CHEMBIOCHEM

New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening

(2009) Ashutosh Kumar et al.   JOURNAL OF MOLECULAR MODELING

Inhibition ofMycobacterium tuberculosisPantothenate Synthetase by Analogues of the Reaction Intermediate

(2008) Alessio Ciulli et al.   CHEMBIOCHEM

Virtual Screening and Biological Characterization of Novel Histone Arginine Methyltransferase PRMT1 Inhibitors

(2008) Ralf Heinke et al.   ChemMedChem

5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors ofMycobacterium tuberculosisPantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

(2008) Subash Velaparthi et al.   JOURNAL OF MEDICINAL CHEMISTRY