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 Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease modulators, a multidimensional in silico strategy with the combinations of network pharmacology, pharmacophore analysis, statistics and molecular docking Subject The topic of the resource Diseases; Molecular docking; Network pharmacology; Phytochemicals; Simulation; Statistics; Tea Description An account of the resource Tea (Camellia sinensis L.) is considered as to be one of the most consumed beverages globally and a reservoir of phytochemicals with immense health benefits. Despite numerous advantages, tea compounds lack a robust multi-disease target study. In this work, we presented a unique in silico approach consisting of molecular docking, multivariate statistics, pharmacophore analysis, and network pharmacology approaches. Eight tea phytochemicals were identified through literature mining, namely gallic acid, catechin, epigallocatechin gallate, epicatechin, epicatechin gallate (ECG), quercetin, kaempferol, and ellagic acid, based on their richness in tea leaves. Further, exploration of databases revealed 30target proteins related to the pharmacological properties of tea compounds and multiple associated diseases. Molecular docking experiment with eight tea compounds and all 30proteins revealed that except gallic acid all other seven phytochemicals had potential inhibitory activities against these targets. The docking experiment was validated by comparing the binding affinities (Kcalmol?1) of the compounds with known drug molecules for the respective proteins. Further, with the aid of the application of statistical tools (principal component analysis and clustering), we identified two major clusters of phytochemicals based on their chemical properties and docking scores (Kcalmol?1). Pharmacophore analysis of these clusters revealed the functional descriptors of phytochemicals, related to the ligandprotein docking interactions. Tripartite network was constructed based on the docking scores, and it consisted of seven tea phytochemicals (gallic acid was excluded) targeting five proteins and ten associated diseases. Epicatechin gallate (ECG)-hepatocyte growth factor receptor (PDB id 1FYR) complex was found to be highest in docking performance (10kcalmol?1). Finally, molecular dynamic simulation showed that ECG-1FYR could make a stable complex in the near-native physiological condition. Graphical abstract: [Figure not available: see fulltext.]. 2022, The Author(s), under exclusive licence to Springer Nature Switzerland AG. Creator An entity primarily responsible for making the resource Nag A.; Dhull N.; Gupta A. Source A related resource from which the described resource is derived Molecular Diversity, Vol-27, No. 1, pp. 487-509. Publisher An entity responsible for making the resource available Institute for Ionics Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1007/s11030-022-10437-1" target="_blank" rel="noreferrer noopener">https://doi.org/10.1007/s11030-022-10437-1</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129692052&amp;doi=10.1007%2Fs11030-022-10437-1&amp;partnerID=40&amp;md5=5f043e3d07c3b6783377a0928ba69c01" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129692052&amp;doi=10.1007%2fs11030-022-10437-1&amp;partnerID=40&amp;md5=5f043e3d07c3b6783377a0928ba69c01</a> Rights Information about rights held in and over the resource All Open Access; Bronze Open Access; Green Open Access Relation A related resource ISSN: 13811991; PubMed ID: 35536529; CODEN: MODIF 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 Nag A., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India; Dhull N., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India; Gupta A., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India