المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Multiple_sequence_alignment_between_Rv2421c_probable_nicotinate-nucleotide_adenylyl_transferase_nadD_212AA_in_size_and_two_homologous_templates_/16919549

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s001

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Superimposition_of_the_crystal_structure_of_i_M_tuberculosis_i_Rv2421c_4X0E_and_homologous_templates_3E27_and_2QTN_/16919552

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s002

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Polar_interactions_calculated_for_the_first_four_complex_systems_using_PyMol_/16919555

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s003

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Polar_interactions_calculated_for_the_last_three_complex_systems_using_PyMol_/16919558

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s004

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Root_mean_square_deviation_of_backbone_atoms_for_the_six_ligand_complex_systems_over_the_last_50_ns_/16919564

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s006

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Docking_poses_for_the_substrate_DND_and_five_compounds_/16919561

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s005

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Radius_of_gyration_of_the_backbone_atoms_for_the_six_ligand_complex_systems_over_the_last_50_ns_/16919567

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s007

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Root_mean_square_fluctuation_of_the_six_complex_ligand_systems_over_over_the_last_50_ns_for_Rv2421c_/16919570

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.s008

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/2D_diagrams_showing_pharmacophoric_feature_selection_/16919573

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.g001

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Cartoon_representation_of_the_three_dimensional_structure_for_Rv2421c_in_complex_with_DND_and_MG_/16919576

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.g002

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/figure/Survival_growth_curves_for_i_Mycobacterium_tuberculosis_i_at_varying_drug_concentrations_10_25_50_200_400_800_M_for_five_days_/16919579

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.g003

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/dataset/List_of_parameters_generated_based_on_obtained_3D-QSAR_model_highlighting_the_difference_between_the_predicted_and_experimental_pIC50_values_/16919582

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.t001

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/dataset/Docking_scores_and_the_number_of_interactions_formed_between_the_top_5_compounds_DND_known_drug_and_binding_site_residues_of_Rv2421c_/16919585

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.t002

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/dataset/List_of_average_values_calculated_for_each_of_the_MD_simulation_parameters_for_the_last_50_ns_/16919588

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.t003

المؤلفون: Ruben Cloete (173249), Mohd Shahbaaz (504871), Melanie Grobbelaar (11636780), Samantha L. Sampson (7280255), Alan Christoffels (16635)

مصطلحات موضوعية: Biochemistry, Cell Biology, Pharmacology, Biotechnology, Infectious Diseases, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, total interaction energy, prestwick chemical library, potential drug target, nucleotide adenylyl transferase, hydrogen bond interactions, higher binding affinities, drug target nicotinate, div >< p, known human homologs, five compounds based, novobiocin sodium salt, novobiocin salt interacts, rv2421c suggest coumermycin, mycobacterium tuberculosis <, novobiocin (- 379, qsar model validated, 2 , ic50 based 3d, novobiocin salt, novobiocin derivative, vitro <

Relation: https://figshare.com/articles/dataset/The_total_SASA_energy_contributor_values_and_the_change_in_Binding_free_energy_values_calculated_using_the_MMPBSA_technique_/16919591

الاتاحة: https://doi.org/10.1371/journal.pone.0259348.t004