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Computational screening, docking and simulation analysis of phytochemicals from Senna auriculata against multiple targets of Mycobacterium tuberculosis

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Title Computational screening, docking and simulation analysis of phytochemicals from Senna auriculata against multiple targets of Mycobacterium tuberculosis
 
Creator Karamarathodi, Neeraja
Binukumar, Shreya Manjusha
Das, Subhankar
Sundararajan, Sadhana
Karunakaran, Keerthana
Muniyan, Rajiniraja
 
Subject Exhaustive docking
Lupeol
Multiple target approach
Simiarenol
Simiarenol
 
Description 688-703
Tuberculosis is an infectious disease caused by potential pathogenic bacteria Mycobacterium tuberculosis (Mtb) that causes more than ~1.5 million deaths every year. The reason for its successful infection rate is owed to its resilient, tough mycolic acid-rich cell wall that makes the antibiotics hard to penetrate into the cell and its ability to manipulate the immune system. In addition, drug resistance has become a major concern. For the above-mentioned reasons, incessant attempts are being made to identify novel drug targets and newer natural anti-tubercular drugs to control the spread of TB. In the previous study, ethnobotanically important medicinal plants Trachyspermum copticum and Senna auriculata were evaluated for anti-mycobacterial potential against M. smegmatis. The crude extracts were analyzed in Gas Chromatography-Mass Spectrometry (GC-MS) to identify potential anti-TB compounds. In the current study, a total of 53 phytochemicals identified and mentioned in literature from medicinal plants Trachyspermum copticum and Senna auriculata in addition to the phytochemicals obtained from the GC-MS analysis were subjected to in silico docking evaluation against important drug targets of Mycobacterium tuberculosis. Most targets chosen in the study contribute to cell wall metabolism of Mtb. From the exhaustive docking analysis, lupeol and stigmasterol are identified as potential multitargeted anti-TB compounds and proposed as drug candidates. Molecular dynamic simulation studies revealed stable interaction of stigmasterol with
FbiB, MmpL3 and EmbC making it a potential multi-target compound.
 
Date 2024-10-14T05:38:15Z
2024-10-14T05:38:15Z
2024-11
 
Type Article
 
Identifier 0975-0959 (Online)
0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64716
https://doi.org/10.56042/ijbb.v61i11.9377
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(11) [November 2024]