Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource A top-down approach for studying the in-silico effect of the novel phytocompound tribulusamide B on the inhibition of Nipah virus transmission through targeting fusion glycoprotein and matrix protein Subject The topic of the resource Molecular docking; Pharmacophore; Phytochemical; Statistics; Virus Description An account of the resource The proteins of Nipah virus ascribe to its lifecycle and are crucial to infections caused by the virus. In the absence of approved therapeutics, these proteins can be considered as drug targets. This study examined the potential of fifty-three (53) natural compounds to inhibit Nipah virus fusion glycoprotein (NiV F) and matrix protein (NiV M) in silico. The molecular docking experiment, supported by the principal component analysis (PCA), showed that out of all the phytochemicals considered, Tribulusamide B had the highest inhibitory potential against the target proteins NiV F and NiV M (-9.21 and ?8.66 kcal mol?1, respectively), when compared to the control drug, Ribavirin (-7.01 and ?6.52 kcal mol?1, respectively). Furthermore, it was found that Tribulusamide B pharmacophores, namely, hydrogen donors, acceptors, aromatic and hydrophobic groups, contributed towards the effective residual interactions with the target proteins. The molecular dynamic simulation further validated the results of the docking studies and concluded that Tribulusamide B formed a stable complex with the target proteins. The data obtained from MM-PBSA study further explained that the phytochemical could strongly bind with NiV F (-31.26 kJ mol?1) and NiV M (-40.26 kJ mol?1) proteins in comparison with the control drug Ribavirin (-13.12 and ?13.94 kJ mol?1, respectively). Finally, the results indicated that Tribulusamide B, a common inhibitor effective against multiple proteins, can be considered a potential therapeutic entity in treating the Nipah virus infection. 2024 Elsevier Ltd Creator An entity primarily responsible for making the resource Rababi D.; Nag A. Source A related resource from which the described resource is derived Computational Biology and Chemistry, Vol-112 Publisher An entity responsible for making the resource available Elsevier Ltd Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.compbiolchem.2024.108135" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.compbiolchem.2024.108135</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85197028521&amp;doi=10.1016%2Fj.compbiolchem.2024.108135&amp;partnerID=40&amp;md5=fc61db524ba4440565b9aae1e95da8a6" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85197028521&amp;doi=10.1016%2fj.compbiolchem.2024.108135&amp;partnerID=40&amp;md5=fc61db524ba4440565b9aae1e95da8a6</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 14769271; PubMed ID: 38944906 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Rababi D., Department of Life Sciences, Christ University (Deemed to be University), Karnataka, Bangalore, 560029, India; Nag A., Department of Life Sciences, Christ University (Deemed to be University), Karnataka, Bangalore, 560029, India