Computational Approach To Evaluate The Potential Of Some Phytocompounds Of Flacourtia Jangomas Against Udp-Glf Enzyme Of Mycobacterium Tuberculosis (Mtb)
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Abstract
The ongoing usage of natural products since time immemorial has resulted in several beneficial medications derived from plant sources. Flavonoids are well known for their anti-bacterial role against a wide range of micro-organisms. Among them Mycobacterium tuberculosis (Mtb) is the bacterial agent, which is known to cause tuberculosis disease. Tuberculosis is considered as a worldwide health issue causing a wide range of morbidity and mortality every year. Due to the many challenges faced by the current treatment regimen, there is a need for new anti-tuberculosis drugs that have safety benefits. A vast range of natural compounds from different plant varieties were reported to be effective against M.tuberculosis in experimental conditions. In the current study, we have taken into consideration Mtb’s UDP-glf enzyme keeping in view the complexity of Mtb cell wall. As ligands, natural compounds obtained from the Flacourtia jangomas were used. This work mainly focuses on in silico methods and tools comprising molecular docking, QSAR, ADME/Tox profiling and molecular dynamics simulation of the suitable compound. The study indicated that among all the phytocompounds studied; mainly quercetin shows effective and better results compared to others which is supported by other findings too. In vitro and in vivo study with quercetin in relation to Mtb UDP-glf may provide forth insight for its applicability in controlling tuberculosis.
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