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Binding interaction of Spilanthol and UDA with Malarial targets: Network pharmacology, ADME, Molecular docking, and Molecular dynamics simulation studies

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Title Binding interaction of Spilanthol and UDA with Malarial targets: Network pharmacology, ADME, Molecular docking, and Molecular dynamics simulation studies
 
Creator Varadharajan, Venkatramanan
Nagaraj, Madhan
Thangapandi, Priyanka
Murugavel, Govindarasu
Rajendran, Radhika
 
Subject (2E,4Z)-N-isobutyl-2
4-undecadiene-8,10-diynamide
(2E,6Z,8E)-N-isobutyl-2,6,8-decatrienamide
Anti-malarial activity
, Malaria-related targets
Prostaglandin G/H synthase 2
 
Description 604-619
Worldwide, the escalating global malaria crisis driven by multidrug-resistant Plasmodium falciparum strains necessitates the urgent need for the development of anti-malarial drug. This study employs advanced computational methodologies to assess the anti-malarial properties of (2E,6Z,8E)-N-isobutyl-2,6,8-decatrienamide (Spilanthol) and (2E,4Z)-N-isobutyl-2,4-undecadiene-8,10-diynamide (UDA). Previous in vitro studies established their anti-malarial activity; however, this research integrates network pharmacology, molecular docking, ADME analysis, and molecular dynamics simulations to unravel their potential. Utilizing Swiss Target Prediction and Super-PRED databases, potential targets for Spilanthol and UDA were predicted, intersecting with malaria-related targets from Gene Cards and OMIM databases. Protein-protein interaction networks, visualized through STRING and Cytoscape 3.10.1, highlight common targets. Molecular docking reveals Spilanthol's robust binding affinity (-27.196 kJ•mol-1) to Prostaglandin G/H synthase 2 (PTGS2), indicating its promising anti-malarial candidacy. In drug development, ADMET properties play a pivotal role; therefore, SwissADME and AdmetSAR online servers were employed for In silico ADME and toxicity prediction. Molecular dynamics simulations further assessed the stability and conformational dynamics of the compounds. This comprehensive in-silico investigation enhances our understanding of Spilanthol and UDA's anti-malarial potential, providing valuable insights for potential clinical trials. These findings contribute to the ongoing efforts to combat malaria, emphasizing the importance of computational approaches in drug discovery and development.
 
Date 2024-10-04T06:32:08Z
2024-10-04T06:32:08Z
2024-10
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64685
https://doi.org/10.56042/ijbb.v61i10.9277
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(10) [October 2024]