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 Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation Subject The topic of the resource ADME; DFT; Docking; Leukaemia; Topology Description An account of the resource The present work investigates, via computational methods, three spirocyclic isatin derivatives with ?-methylene-?-butyrolactone cores, whose synthesis, experimental data and structural-activity relationships have been reported, to compare their properties and biological action. DFT (Density Functional Theory) studies, including geometry optimisation, FMO Analysis, theoretical UV spectral analysis, NBO and NLO studies, are performed using Gaussian 09 W with a standard basis set. The IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the compounds. Topological analyses are also performed, including ELF, LOL, RDG and charge transfer studies. ADME profiling is performed using SwissADME online tool. Anti-leukaemic target proteins are selected and docked with the title compounds to understand their suitability to act against leukaemic conditions. 2023 Elsevier B.V. Creator An entity primarily responsible for making the resource Parakkal S.C.; Lalnunfeli H.; Sidan S.; Datta R. Source A related resource from which the described resource is derived Computational and Theoretical Chemistry, Vol-1225 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.comptc.2023.114163" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.comptc.2023.114163</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85159922952&amp;doi=10.1016%2Fj.comptc.2023.114163&amp;partnerID=40&amp;md5=b679208b0cb0b482152956bce58492c4" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85159922952&amp;doi=10.1016%2fj.comptc.2023.114163&amp;partnerID=40&amp;md5=b679208b0cb0b482152956bce58492c4</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 2210271X 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; Lalnunfeli H., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Sidan S., 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