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Sesame lignans as promising anti-inflammatory agent: Exploring novel therapeutic avenues with in silico and computational approach

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Title Sesame lignans as promising anti-inflammatory agent: Exploring novel therapeutic avenues with in silico and computational approach
 
Creator Chakraborty, Amrita
Chatterjee, Niloy
Dey, Sanjit
Dhar, Pubali
 
Subject Anti-inflammatory
Drug-likeness
Ligand
Molecular docking
Target receptor
Sesame lignans
 
Description 547-559
Innumerable health-beneficial properties of sesame lignans like sesamol, sesamolin, sesamin and sesaminol make them
lucrative agents in the pharmaceutical industry. To specify the mode of action of these phytochemicals, detailed
computational physicochemical properties evaluation, and toxicity assessment (using free web servers and databases), as
well as binding interactions with physiological inflammatory effectors (such as COX-2, TNF-α, IL-1β, IL-6) by means of
rigid ligand-receptor docking (using software), have been thoroughly investigated. Interestingly, sesame lignans are
conformed to have drug-likeness, indicating their efficacy and suitability like established therapeutics. These bioactive
lignans possess drug-like attributes and effectively act as ligands in the present in-silico study. The basic pharmacokinetic
profile of these compounds has suggested non-polar solvents or delivery systems for them to enhance their bioavailability in
physiological systems. However, all the sesame lignans are toxic to the liver cells with a50 % lethal dose in the range of
500-1500 mg/kg. Toxicity study indicated minimum toxicity of lignans to normal cellular milieu, but noticeable cytotoxic
effects against several cancerous cell lines suggesting their anti-carcinogenic properties. Finally, the findings of the
molecular docking study have depicted a high affinity of these ligands for target proteins, even better than traditional
anti-inflammatory drugs- Indomethacin and Ibuprofen. The molecular interactions have represented sesaminol as the most
effective and Sesamol as the least potent ligand for target receptor whereas COX-2 seems to be the most vulnerable target.
The docking scores varied widely (-4.7 to -11.0 kcal/mol). The present in-silico approach is expected to provide valuable
resources for optimizing bioactive molecules as future-generation therapeutics before pre-clinical and clinical studies.
 
Date 2023-07-11T05:18:59Z
2023-07-11T05:18:59Z
2023-07
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscpr.res.in/handle/123456789/62279
https://doi.org/10.56042/ijct.v30i4.70867
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJCT Vol.30(4) [July 2023]