A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA (Q27339306)

4

0 references

Peter J. Tonge

object named as

Peter J Tonge

8

0 references

Joel Freundlich

7

object named as

Joel S Freundlich

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author name string

Alexander L Perryman

1

0 references

Weixuan Yu

2

0 references

Xin Wang

3

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Stefano Forli

5

0 references

Shao-Gang Li

6

0 references

Arthur J Olson

Journal of Chemical Information and Modeling

9

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language of work or name

English

0 references

publication date

23 March 2015

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published in

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volume

55

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issue

3

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page(s)

645-59

0 references

cites work

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A Slow, Tight Binding Inhibitor of InhA, the Enoyl-Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

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Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-ResistantMycobacterium tuberculosis

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HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

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New Insight into the Mechanism of Action of and Resistance to Isoniazid: Interaction of Mycobacterium tuberculosis enoyl-ACP Reductase with INH-NADP

21 March 2017

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21 March 2017

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Modification of the NADH of the isoniazid target (InhA) from Mycobacterium tuberculosis

21 March 2017

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21 March 2017

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21 March 2017

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21 March 2017

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21 March 2017

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Rapid, low-technology MIC determination with clinical Mycobacterium tuberculosis isolates by using the microplate Alamar Blue assay

21 March 2017

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21 March 2017

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21 March 2017

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21 March 2017

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TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

21 March 2017

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21 March 2017

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Discovering high-affinity ligands for proteins: SAR by NMR

7 April 2017

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Biological evaluation of potent triclosan-derived inhibitors of the enoyl-acyl carrier protein reductase InhA in drug-sensitive and drug-resistant strains of Mycobacterium tuberculosis

7 April 2017

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Molecular patterns of multidrug resistance of Mycobacterium tuberculosis in Georgia

29 September 2017

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Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge

29 September 2017

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New approaches to target the mycolic acid biosynthesis pathway for the development of tuberculosis therapeutics

29 September 2017

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Clonal expansion of Mycobacterium tuberculosis isolates and coexisting drug resistance in patients newly diagnosed with pulmonary tuberculosis in Hanoi, Vietnam.

29 September 2017

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Testing the substrate-envelope hypothesis with designed pairs of compounds.

29 September 2017

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Discovery of new inhibitors of Mycobacterium tuberculosis InhA enzyme using virtual screening and a 3D-pharmacophore-based approach.

29 September 2017

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Epidemiology of isoniazid resistance mutations and their effect on tuberculosis treatment outcomes

29 September 2017

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The totally drug resistant tuberculosis (TDR-TB)

29 September 2017

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Identification of compounds with potential antibacterial activity against Mycobacterium through structure-based drug screening

29 September 2017

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Drug-resistant tuberculosis: time for visionary political leadership

29 September 2017

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In situ click chemistry: a powerful means for lead discovery

29 September 2017

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29 September 2017

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Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis

29 September 2017

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The importance of being aromatic: π interactions in sodium symporters

29 September 2017

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Effect of mutation and genetic background on drug resistance in Mycobacterium tuberculosis

29 September 2017

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Analysis of gene mutations associated with isoniazid, rifampicin and ethambutol resistance among Mycobacterium tuberculosis isolates from Ethiopia

29 September 2017

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Targeting InhA, the FASII enoyl-ACP reductase: SAR studies on novel inhibitor scaffolds.

29 September 2017

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Characterization of mutations conferring extensive drug resistance to Mycobacterium tuberculosis isolates in Pakistan

29 September 2017

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Novel inhibitors of InhA efficiently kill Mycobacterium tuberculosis under aerobic and anaerobic conditions.

29 September 2017

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Virtual Screening with AutoDock: Theory and Practice

29 September 2017

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Identification of novel potential antibiotics for tuberculosis by in silico structure-based drug screening

29 September 2017

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Increasing drug resistance in extensively drug-resistant tuberculosis, South Africa

29 September 2017

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BINANA: a novel algorithm for ligand-binding characterization

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Mutation detection and accurate diagnosis of extensively drug-resistant tuberculosis: report from a tertiary care center in India

29 September 2017

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Resistant TB: Newer Drugs and Community Approach

29 September 2017

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Drug-target residence time: critical information for lead optimization.

29 September 2017

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Determination of triclosan metabolites by using in-source fragmentation from high-performance liquid chromatography/negative atmospheric pressure chemical ionization ion trap mass spectrometry

29 September 2017

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In situ click chemistry: probing the binding landscapes of biological molecules

29 September 2017

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Substituted diphenyl ethers as a broad-spectrum platform for the development of chemotherapeutics for the treatment of tularaemia

29 September 2017

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Toward the design of mutation-resistant enzyme inhibitors: further evaluation of the substrate envelope hypothesis

29 September 2017

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Transforming fragments into candidates: small becomes big in medicinal chemistry

29 September 2017

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From fragment to clinical candidate--a historical perspective.

29 September 2017

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New approaches to HIV protease inhibitor drug design II: testing the substrate envelope hypothesis to avoid drug resistance and discover robust inhibitors

29 September 2017

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Emergence of new forms of totally drug-resistant tuberculosis bacilli: super extensively drug-resistant tuberculosis or totally drug-resistant strains in iran.

29 September 2017

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Resilience to resistance of HIV-1 protease inhibitors: profile of darunavir.

29 September 2017

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Synthesis and in vitro antimycobacterial activity of B-ring modified diaryl ether InhA inhibitors

29 September 2017

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Inhibitors of FabI, an enzyme drug target in the bacterial fatty acid biosynthesis pathway

29 September 2017

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The mechanism of isoniazid killing: clarity through the scope of genetics

29 September 2017

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Conflicting requirements of Plasmodium falciparum dihydrofolate reductase mutations conferring resistance to pyrimethamine-WR99210 combination.

29 September 2017

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Targeting fatty acid biosynthesis for the development of novel chemotherapeutics against Mycobacterium tuberculosis: evaluation of A-ring-modified diphenyl ethers as high-affinity InhA inhibitors

29 September 2017

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Development of modern InhA inhibitors to combat drug resistant strains of Mycobacterium tuberculosis

29 September 2017

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A decade of fragment-based drug design: strategic advances and lessons learned

29 September 2017

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Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis

29 September 2017

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Population genetics study of isoniazid resistance mutations and evolution of multidrug-resistant Mycobacterium tuberculosis.

29 September 2017

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Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease

29 September 2017

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Malarial (Plasmodium falciparum) dihydrofolate reductase-thymidylate synthase: structural basis for antifolate resistance and development of effective inhibitors

29 September 2017

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Structural and thermodynamic basis for the binding of TMC114, a next-generation human immunodeficiency virus type 1 protease inhibitor

29 September 2017

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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

29 September 2017

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Novel antifolate resistant mutations of Plasmodium falciparum dihydrofolate reductase selected in Escherichia coli

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Automated docking and the search for HIV protease inhibitors

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Characterization of the katG gene encoding a catalase-peroxidase required for the isoniazid susceptibility of Mycobacterium tuberculosis

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Automated docking of substrates to proteins by simulated annealing

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

The mutations of katG and inhA genes of isoniazid-resistant Mycobacterium tuberculosis isolates in Taiwan

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

3D-QSAR studies of arylcarboxamides with inhibitory activity on InhA using pharmacophore-based alignment

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Automated docking in crystallography: analysis of the substrates of aconitase

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Molecular characterisation of drug resistance in Mycobacterium tuberculosis isolates from North India.

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Microwave-assisted synthesis, molecular docking and antitubercular activity of 1,2,3,4-tetrahydropyrimidine-5-carbonitrile derivatives

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

New insight into the molecular characterization of isoniazid and rifampicin resistant Mycobacterium tuberculosis strains from Saudi Arabia

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Totally drug-resistant tuberculosis in India.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Molecular characterization of rifampicin- and isoniazid-resistant Mycobacterium tuberculosis strains isolated in Kazakhstan.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Application of genotype MTBDRplus in rapid detection of the Mycobacterium tuberculosis complex as well as its resistance to isoniazid and rifampin in a high volume laboratory in Southern China.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Identification of novel antitubercular compounds through hybrid virtual screening approach

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Elucidating drug-enzyme interactions and their structural basis for improving the affinity and potency of isoniazid and its derivatives based on computer modeling approaches

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

In silico structure-based design of a novel class of potent and selective small peptide inhibitor of Mycobacterium tuberculosis Dihydrofolate reductase, a potential target for anti-TB drug discovery

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Discovery of potential new InhA direct inhibitors based on pharmacophore and 3D-QSAR analysis followed by in silico screening.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Structure-based design of a novel class of potent inhibitors of InhA, the enoyl acyl carrier protein reductase from Mycobacterium tuberculosis: a computer modelling approach

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Virtual screening against Mycobacterium tuberculosis dihydrofolate reductase: suggested workflow for compound prioritization using structure interaction fingerprints

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

The role of tryptophan-48 in catalysis and binding of inhibitors of Plasmodium falciparum dihydrofolate reductase.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Transfer of a point mutation in Mycobacterium tuberculosis inhA resolves the target of isoniazid.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

In situ selection of lead compounds by click chemistry: target-guided optimization of acetylcholinesterase inhibitors

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Combating susceptibility to drug resistance: lessons from HIV-1 protease.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

In situ click chemistry: enzyme inhibitors made to their own specifications

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Triclosan as a substrate and inhibitor of 3'-phosphoadenosine 5'-phosphosulfate-sulfotransferase and UDP-glucuronosyl transferase in human liver fractions

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Docking of 4-oxalocrotonate tautomerase substrates: implications for the catalytic mechanism.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4386068

Sequence-dependent DNA structure. The role of base stacking interactions

27 November 2018

1 reference

12 December 2020

The global rise of extensively drug-resistant tuberculosis: is the time to bring back sanatoria now overdue?

1 reference

12 December 2020

High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains ofMycobacterium tuberculosis

1 reference

12 December 2020

Crystallographic and pre-steady-state kinetics studies on binding of NADH to wild-type and isoniazid-resistant enoyl-ACP(CoA) reductase enzymes from Mycobacterium tuberculosis

1 reference

12 December 2020

Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

1 reference

12 December 2020

journals/jcisd/PerrymanYWEFLFT15

Identifiers

DOI

10.1021/CI500672V

0 references

DBLP publication ID

1 reference