2021
DOI: 10.1016/j.csbj.2021.06.034
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Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis

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Cited by 11 publications
(6 citation statements)
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“…The PDB [19] contains more than 2500 enzymes specifically on TB [206], and a good guess is that there are likely thousands of ligand possibilities. The protein and ligand wealth of data are immediately accessible on the Internet with a click.…”
Section: Advantages and Drawbacks Of Computational Methodsmentioning
confidence: 99%
See 2 more Smart Citations
“…The PDB [19] contains more than 2500 enzymes specifically on TB [206], and a good guess is that there are likely thousands of ligand possibilities. The protein and ligand wealth of data are immediately accessible on the Internet with a click.…”
Section: Advantages and Drawbacks Of Computational Methodsmentioning
confidence: 99%
“…For instance, the NarL enzyme is necessary for anaerobic survival throughout infection, while BioA is crucial for biotin synthesis during the latency phase of Mycobacterium TB infection [203,204]. Furthermore, the EthR protein functions in developing ethionamide resistance and, consequently, survives potentials after drug treatment [205,206]. UCSF Chimera CDD-823953; GSK-735826A PyrG and PanK (siosynthesis of DNA and RNA) [192] Many studies of the different targeted enzymes indicate that many are engaged in either intermediate metabolism or lipid metabolism in Mtb.…”
Section: Molecular Docking and Density Functional Theory Applied To Mtbmentioning
confidence: 99%
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“…A recent review article discusses in detail about the different targets which have been used for ligand screening against TB along with providing a list of websites and repositories from which novel ligands can be retrieved ( Ejalonibu et al, 2021 ). In silico tools which can be used for target identification like, homology modelling, virtual screening, molecular docking, and molecular dynamics simulation to identify druggable targets and lead natural metabolites to fight against M. tuberculosis have also been reviewed in other informative articles ( Okombo and Chibale, 2017 ; Rudraraju et al, 2022 ( Kingdon & Alderwick, 2021 ; Swain and Hussain, 2022)). In one study, M. tuberculosis genes were choosen druggable target to prepare specific compound library from ZINC database, ChEMBL database, and Enamine REAL database for virtual screening.…”
Section: Introductionmentioning
confidence: 99%
“…Although a target-based approach is time-consuming, expensive Thus, the first step of a target-based approach is the selection and validation of a drug target (76). Drug target selection mainly comprises of a single gene, gene product or molecular mechanism required for bacterial survival, virulence or pathogenesis, and are commonly essential genes (72,77). Essential targets are targets that are indispensable for the bacterial growth and/or survival.…”
Section: I27 Target-based Drug Discoverymentioning
confidence: 99%