AI Article Synopsis
- The rise of multidrug resistant tuberculosis (MDR-TB) is a growing global concern, driven by factors like the efflux pump Rv1258c, which contributes to antibiotic resistance and poor treatment outcomes.
- In our research, we employed rational drug design and in silico techniques to identify potential efflux pump inhibitors (EPIs) aimed at Rv1258c, utilizing 210 phytocompounds for docking studies.
- Our findings highlighted two promising compounds, ellagic acid and baicalein, which not only showed excellent docking scores but also demonstrated better drug-like properties compared to traditional EPIs, suggesting their potential for further development in combatting MDR-TB.
Article Abstract
The number of infections and deaths caused by multidrug resistant (MDR) tuberculosis is increasing globally. One of the efflux pumps, that makes Mycobacterium tuberculosis resistant to a number of antibiotics and results in unfavourable treatment results is Tap or Rv1258c. In our study, we tried to utilize a rational drug design technique using in silico approach to look for an efficient and secure efflux pump inhibitor (EPI) against Rv1258c. The structure of Rv1258c was built using the homology modeling tool MODELLER 9.24. 210 phytocompounds were used for blind and site-specific ligand docking against the modelled structure of Rv1258c using AutoDock Vina software. The best docked plant compounds were further analysed for druglikeness and toxicity. In addition to having excellent docking scores, two plant compounds-ellagic acid and baicalein-also exhibited highly desirable drug-like qualities. These substances outperform more well-known EPIs like piperine and verapamil in terms of effectiveness. This data shows that these two compounds might be further investigated for their potential as Rv1258c inhibitors.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10869325 | PMC |
| http://dx.doi.org/10.1186/s13568-024-01673-9 | DOI Listing |
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