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 Geraniol and Citral as potential therapeutic agents targeting the HSP90 activity: An in silico and experimental approach Subject The topic of the resource ATPase activity; AutoDock; Citral; Geraniol; HSP90; MetaPocket; Sequence alignment Description An account of the resource Lemongrass essential oil has antifungal and anti-cancerous properties. Heat-shock protein (HSP90), an ATP-dependent molecular chaperone found in eukaryotes, is involved in protein folding, stability, and disease, making it a promising research topic. Both in silico and in vitro approaches were used to provide a clear insight into the HSP90-ATPase 3D structures, activity, and their interaction with the essential oil constituents among various species such as fungi (S. cerevisiae), parasites (P. falciparum), and humans. For in silico studies, sequence alignment, docking (AutoDock), and absorption, distribution, metabolism, and excretion (ADME) properties were evaluated to obtain hit compounds specifically against each HSP90-ATPase. The hit compounds obtained were evaluated for their efficacy in the in vitro studies of S. cerevisiae. In vitro studies were carried out targeting HSP90-ATPases via lemongrass essential oil components individually and in combination as a function of concentration and various salt concentrations. Results suggest that sequence alignment exists of over 75% among these three species. The best docking score was possessed by Geraniol and its constituent (geldanamycin ? ?4.93 kcal/mol) (a known antifungal and antitumor against HSP90) in all the above species. Lemongrass oil and the combination of Geraniol and Citral at concentrations of 80 ?g/mL showed the maximum inhibition of ATPase and HSP90-ATPase activity compared to their individual treatment. Therefore, both in silico and in vitro studies provide clear evidence of specific inhibitory action of lemongrass oil, Geraniol, and Citral against the ATPase and HSP90ATPase activities and might show potential as antifungal and antitumor drugs. 2021 Creator An entity primarily responsible for making the resource Gaonkar R.; Singh J.; Chauhan A.; Avti P.K.; Hegde G. Source A related resource from which the described resource is derived Phytochemistry, Vol-195 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 2022-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.phytochem.2021.113058" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.phytochem.2021.113058</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85121741574&amp;doi=10.1016%2Fj.phytochem.2021.113058&amp;partnerID=40&amp;md5=135cebf8d904ae4d9f3a5c708068810e" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85121741574&amp;doi=10.1016%2fj.phytochem.2021.113058&amp;partnerID=40&amp;md5=135cebf8d904ae4d9f3a5c708068810e</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 319422; PubMed ID: 34942558; CODEN: PYTCA 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 Gaonkar R., Department of Biotechnology, BMS College of Engineering, Bangalore, Karnataka, India; Singh J., Department of Biophysics, Postgraduate Institute of Medical Education and Research, Chandigarh, 160012, India; Chauhan A., Department of Biophysics, Postgraduate Institute of Medical Education and Research, Chandigarh, 160012, India; Avti P.K., Department of Biophysics, Postgraduate Institute of Medical Education and Research, Chandigarh, 160012, India; Hegde G., Centre for Advanced Research and Development (CARD), CHRIST (Deemed to be University), Hosur Rd, Bangalore, 560029, India