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 Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E A marine alkaloid with potent liver cancer inhibition Subject The topic of the resource ADMET; Anti-cancer; DFT; Docking; Marine alkaloid Description An account of the resource The current work includes theoretical studies of Rigidin E (marine alkaloid) molecule with the DFT technique and evaluation of its biological properties in silico. DFT calculations in different media were performed for the title molecule. Gradual changes were noticed in the properties of the title compound when subjected to solvation in polar solvents. Electron density distribution, interaction and excitation were demonstrated using topological studies (ELF, LOL, RDG, and charge transfer) done using Multiwfn software. From FMO analysis, methanol is the solvent in which the title compound has the highest band gap value (3.8972 eV) compared to other solvents, and in the gas phase it has a band gap value of 3.6886 eV. Theoretical UV studies show that n -&gt;?* and n -&gt;?* electronic transitions are significant in Rigidin E. In water, the title molecule has a first-order hyperpolarizability about 100 times that of the reference substance urea, indicating its powerful NLO potential in aqueous medium. ADMET profile was generated using online tools (ADMET lab 2.0, PreADMET, and SwissADME). For the title molecule, docking was done against select liver cancer targets using AutoDock Tools and the lowest binding affinity was obtained ?4.62 kcal/mol against 4H6J protein. 2023 Elsevier B.V. Creator An entity primarily responsible for making the resource Hammad W.; Parakkal S.C.; Datta R.; Muthu S.; Alharbi N.S.; Abbas G. Source A related resource from which the described resource is derived Journal of Molecular Liquids, Vol-392 Publisher An entity responsible for making the resource available Elsevier B.V. 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/10.1016/j.molliq.2023.123514" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2023.123514</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85175848353&amp;doi=10.1016%2Fj.molliq.2023.123514&amp;partnerID=40&amp;md5=b252379d86a472b43f8b02701b9a8145" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85175848353&amp;doi=10.1016%2fj.molliq.2023.123514&amp;partnerID=40&amp;md5=b252379d86a472b43f8b02701b9a8145</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 1677322; CODEN: JMLID 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 Hammad W., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Parakkal S.C., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar, 604407, India; Alharbi N.S., Department of Botany and Microbiology, College of Science, King Saud University, P.O Box 2455, Riyadh, 11451, Saudi Arabia; Abbas G., Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstr 15, Karlsruhe, 76131, Germany