Unknown

Dataset Information

0

Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis.

ABSTRACT: Emergence of antibiotic-resistant Mycobacterium tuberculosis (M. tuberculosis) restricts the availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity and mortality of the disease worldwide. There are many intrinsic and extrinsic factors that have been reported for the resistance mechanism. To overcome such mechanisms, chemically synthesized benzaldehyde thiosemicarbazone derivatives were screened against M. tuberculosis to find potential inhibitor for tuberculosis. Such filtering process resulted in compound 13, compound 21, and compound 20 as the best binding energy compounds against DNA gyrase B, an important protein in the replication process. The ADMET prediction has shown the oral bioavailability of the novel compounds.

SUBMITTER: Kistan A 

PROVIDER: S-EPMC8687812 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of <i>Mycobacterium tuberculosis</i>.

Kistan Andiyappan A   Anna Benedict Balakrishnan B   Vasanthan Sundaramoorthy S   PremKumar Alphonse A   Kullappan Malathi M   Ambrose Jenifer Mallavarpu JM   Veeraraghavan Vishnu Priya VP   Rengasamy Gayathri G   Surapaneni Krishna Mohan KM  

Evidence-based complementary and alternative medicine : eCAM 20211213

Emergence of antibiotic-resistant <i>Mycobacterium tuberculosis</i> (<i>M. tuberculosis</i>) restricts the availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity and mortality of the disease worldwide. There are many intrinsic and extrinsic factors that have been reported for the resistance mechanism. To overcome such mechanisms, chemically synthesized benzaldehyde thiosemicarbazone derivatives were screened against <i>M. tuberculosis</i> to find potentia  ...[more]

Similar Datasets

Unknown Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against <i>Mycobacterium tuberculosis</i> and Hit Validation by Biological Assays.
| S-EPMC11323271 | biostudies-literature
Unknown Structure based virtual screening to identify inhibitors against MurE Enzyme of Mycobacterium tuberculosis using AutoDock Vina.
| S-EPMC4261115 | biostudies-literature
Unknown Virtual Screening of potential drug-like inhibitors against Lysine/DAP pathway of Mycobacterium tuberculosis.
| S-EPMC3009526 | biostudies-literature
Unknown Virtual Screening, pharmacophore development and structure based similarity search to identify inhibitors against IdeR, a transcription factor of Mycobacterium tuberculosis.
| S-EPMC5498548 | biostudies-literature
Unknown Identification of <i>Mycobacterium tuberculosis</i> BioA inhibitors by using structure-based virtual screening.
| S-EPMC5935190 | biostudies-literature
Unknown Crystal structure and stability of gyrase-fluoroquinolone cleaved complexes from Mycobacterium tuberculosis.
| S-EPMC4763791 | biostudies-literature
Unknown Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors.
| S-EPMC2639213 | biostudies-literature
Transcriptomics Mycobacterium tuberculosis: DNA gyrase depleted Vs control
2019-03-07 | GSE120139 | GEO
Unknown Crystal structure of the DNA gyrase GyrA N-terminal domain from Mycobacterium tuberculosis.
| S-EPMC4284962 | biostudies-literature
Unknown Designing novel inhibitors against Mycobacterium tuberculosis FadA5 (acetyl-CoA acetyltransferase) by virtual screening of known anti-tuberculosis (bioactive) compounds.
| S-EPMC6137569 | biostudies-literature