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 polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives Subject The topic of the resource ADME; DFT; Docking; Lung cancer; Topology Description An account of the resource The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among these molecules to understand which is the most reactive and bioactive. DFT (Density Functional Theory) studies comprising geometry optimisation (energy minimisation), FMO (Frontier Molecular Orbital) Analysis, theoretical UV analysis, NLO (Non-Linear Optics), NBO (Natural Bond Orbital) and thermodynamics studies are performed using Gaussian 09W. IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the title compounds. ADME profiles are generated using SwissADME, PreADMET and ADMETLab 2.0. Interesting lung cancer target proteins are docked with the title compounds is finally performed to obtain insight into the molecules' anticancer potential. 2023 Elsevier B.V. Creator An entity primarily responsible for making the resource Parakkal S.C.; Muthu S.; Datta R.; Kadaikunnan S.; Abbas G. Source A related resource from which the described resource is derived Journal of Molecular Liquids, Vol-385 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.2023.122382" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2023.122382</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85163476930&amp;doi=10.1016%2Fj.molliq.2023.122382&amp;partnerID=40&amp;md5=d87a4928c5a40738e95aa9d012f201d0" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85163476930&amp;doi=10.1016%2fj.molliq.2023.122382&amp;partnerID=40&amp;md5=d87a4928c5a40738e95aa9d012f201d0</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, 560 029, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar 604 407, India; Datta R., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560 029, India; Kadaikunnan 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