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A comprehensive computational study of Millets derived phytochemicals as potential inhibitors of NACHT domain of NLRP3 inflammasome: Molecular docking, molecular dynamics simulation, MM-PBSA free energy calculation and DFT analysis

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Title A comprehensive computational study of Millets derived phytochemicals as potential inhibitors of NACHT domain of NLRP3 inflammasome: Molecular docking, molecular dynamics simulation, MM-PBSA free energy calculation and DFT analysis
 
Creator Nalban, Nasiruddin
Wanjari, Manish
Matte, Sudhir
Jamadagni, Pallavi
Tamboli, Munaf
 
Subject Isovitexin
MCC950
Millets
NLRP3 inflammasome
Phytochemicals
 
Description 223-231
The NLRP3 inflammasome is a vital constituent in the innate immune response, which regulates the caspase-1 activation
for the production of proinflammatory cytokines IL-1 and IL-18. NLRP3 inflammasome activation is the main cause of
many inflammatory diseases and can contribute to onset of metabolic disorders. There is an urgent need to develop drugs
that can inhibit activation of inflammasome. Now a days, millets are known to be rich in polyphenols, which have potential
to become drug molecules. In the current study, we investigated the efficacy of phytochemicals of millets against NACHT
domain of NLRP3 inflammasomeby using various In silico techniques. The interaction affinities of polyphenolic
compounds towards NLRP3 was evaluated via intramolecular by Quantum Mechanic, intermolecular by Molecular
Docking, and spatial by Molecular dynamics simulations. Isovitexin, Kaempferol, Quercetin, Syringic acid Tricin showed
highest (most negative) CDOCKER interaction energy among all phytochemicals and positive control MCC950. Two best
compounds Isovitexin and Kaempferol along with MCC 950 were further studied through dynamic simulation, which
showed their stability at active site. MM-PBSA binding free energy of phytochemicals Isovitexin, Kaempferol and MCC950
are -51.5813 kcal/mol, -26.6370 Kcal/mol and -12.7006 kcal/mol, respectively, which indicate high degree of binding
compared to positive control further these compounds were studied through DFT to determine chemical stability.
 
Date 2024-03-06T08:48:06Z
2024-03-06T08:48:06Z
2024-03
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63532
https://doi.org/10.56042/ijbb.v61i4.6776
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(04) [April 2024]