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 Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives Subject The topic of the resource ADME; Breast cancer; DFT; Docking; Topology Description An account of the resource In this work, the structures, reactivities, and electronic and biological properties of the 3(2H)-furanone derivatives, 2-hydroxy-2,5-diphenyl-4-(phenylamino)furan-3(2H)-one (HDPF), 2-methoxy-2,4,5-triphenylfuran-3(2H)-one (MTPF), 3-oxo-2,4,5-triphenyl-2,3-dihydrofuran-2-yl acetate (OTDF), and 2-chloro-2,4,5-triphenylfuran-3(2H)-one (CTPF), are explored via theoretical investigations using DFT (Density Functional Theory) techniques as the main tools for the study. The DFT studies include geometry optimisation, FMO (Frontier Molecular Orbital) analysis, theoretical UV studies, molecular electrostatic potential (MEP) investigations, non-linear optical (NLO) analyses, and the evaluation of thermodynamic parameters. Multiwfn 3.8 software is utilised to conduct the topological analyses. The ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced with the SwissADME online tool. The target proteins, MCL-1 (Myeloid cell leukemia-1), BCL-2 (B-cell lymphoma-2), and myeloblastin, are docked with the title molecules using AutoDock 1.5.6. 2023 Elsevier B.V. Creator An entity primarily responsible for making the resource 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-390 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.2023.123185" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2023.123185</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172867601&amp;doi=10.1016%2Fj.molliq.2023.123185&amp;partnerID=40&amp;md5=d32808eb712348b6f570e1e2d7f07003" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172867601&amp;doi=10.1016%2fj.molliq.2023.123185&amp;partnerID=40&amp;md5=d32808eb712348b6f570e1e2d7f07003</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 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