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- Title
MANAGING RIFAMPICIN RESISTANCE IN TUBERCULOSIS UTILIZING VIRTUAL SCREENING TECHNIQUES.
- Authors
Pradhan, Muskan; Kumar, Anish
- Abstract
Belonging to the class of Rifamycins, a semisynthetic antibiotic, Rifampicin is one of the major first-line antituberculosis drugs utilized for treating tuberculosis. Recent researches suggest that the advent of mutations in the rpoB gene in the causative agent Mycobacterium tuberculosis appears to have resulted in the development of acquired resistance against Rifampicin action. Thus, this makes the development of effective anti-tuberculosis drugs necessary for treating rifampicin-resistant tuberculosis. With the help of virtual screening, molecular docking, a group of lead molecules was discovered in this study. With the assistance of the Pubchem database, virtual screening was performed with Rifampicin as the query and using molecular docking, the data was reduced. Physicochemical and structural parameters of the lead compounds were predicted and calculated using Molinspiration, as well as docking scores were predicted with the help of PatchDock. The Lipinski rule of five was used to assess the bioavailability of lead compounds. The OSIRIS program was utilized to examine the screened lead molecules for toxicity profiles, druglikeness, drug score, and other physic-chemical characteristics of the drugs. The findings of this study show that CID: 265237, a phytochemical derived from the plants belonging to the Withania somnifera might be a promising candidate that could be of potential to assist patients with tuberculosis overcome treatment resistance. Our study correlates well with the experimental findings as well.
- Subjects
MYCOBACTERIUM tuberculosis; RIFAMYCINS; ANTIBIOTICS; MOLECULAR docking; DATA analysis
- Publication
Plant Archives (09725210), 2022, Vol 22, Issue 2, p15
- ISSN
0972-5210
- Publication type
Article
- DOI
10.51470/PLANTARCHIVES.2022.v22.no2.004