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 study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of chrysogine Subject The topic of the resource ADMET; DFT; Docking; Lung cancer; Topology Description An account of the resource This work presents the theoretical DFT (Density Functional Theory) studies and the biological application of chrysogine, a marine alkaloid. Energy minimisation and additional DFT evaluations were performed for vacuum and solvent media. It has been observed that solvation with polar solvents has resulted in a slight variation in the molecule's properties. The Multiwfn software was employed to carry out various topological analyses. Among these, the charge transfer studies show that the second and third excited states are the most significant. From the reactivity analysis, the least energy gap (4.9624 eV) is obtained in water, indicating that chrysogine is most reactive in aqueous media. Theoretical UV studies show that the trends in ?max values correspond to n &gt;?* and n &gt;?* electronic transitions within the molecule. An increase in medium polarity has demonstrated in the MEP (Molecular Electrostatic Potential) maps an increase in the potential range from ?6.619 10?2 a.u. to 6.619 10?2 a.u. in the gas phase, to a sharp rise to ?8.036 10?2 a.u. to 8.036 10?2 a.u. in ethanol, ?8.098 10?2 a.u. to 8.098 10?2 a.u. in methanol, ?8.130 10?2 a.u. to 8.130 10?2 a.u. in DMSO, and ?8.127 10-2 a.u. to 8.127 10?2 a.u. in water. The most significant transition contributing to molecular stability from NBO (Natural Bond Orbital) analysis is: (O2-C9) ?* ? ?* (C7-C8) with the energy of 258.13 kcal mol?1. The ADMET profile for the molecule was assimilated with the help of online servers. The molecule was docked against lung cancer target proteins (PDB ID: 1NTK, 3QFB) using software such as AutoDock Tools and PyMOL. The respective illustrations and data were visualised using Discovery Studio Visualizer. Good binding affinities (?5.69 kcal mol?1 for 1NTK and ?6.64 kcal mol?1 for 3QFB proteins) and interactions were achieved with the selected targets. 2024 Elsevier B.V. Creator An entity primarily responsible for making the resource Bhargiri J.J.; Parakkal S.C.; Datta R.; Alharbi N.S.; Kadaikunnan S.; Muthu S. Source A related resource from which the described resource is derived Computational and Theoretical Chemistry, Vol-1237 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 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.comptc.2024.114649" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.comptc.2024.114649</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85193487312&amp;doi=10.1016%2Fj.comptc.2024.114649&amp;partnerID=40&amp;md5=aaaf9ab39fb482adfb5437b8b0eb6b6b" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85193487312&amp;doi=10.1016%2fj.comptc.2024.114649&amp;partnerID=40&amp;md5=aaaf9ab39fb482adfb5437b8b0eb6b6b</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 Bhargiri J.J., 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; Alharbi N.S., Department of Botany and Microbiology, College of Science, King Saud University, P.O Box 2455, Riyadh, 11451, Saudi Arabia; Kadaikunnan S., Department of Botany and Microbiology, College of Science, King Saud University, P.O Box 2455, Riyadh, 11451, Saudi Arabia; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar, 604407, India