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 investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C Subject The topic of the resource ADMET; Anti-cancer; DFT; Molecular docking; NLO Description An account of the resource This work consists of DFT studies and biological evaluation of the marine alkaloid Hemimycalin C. The DFT calculations include energy minimisation, reactivity analysis of the frontier molecular orbitals, electronic transition studies (UV spectra generation), molecular electrostatic potential colour map analysis (MEP), and natural bond orbitals (NBO) studies. Non-linear optical (NLO) properties estimation is also performed to obtain the first-order hyperpolarizability, mean polarizability and dipole moment of Hemimycalin C. The solvent methanol emerges as the most interesting among the polar solvents employed in this study, as it impacts the properties of Hemimycalin C to a significant extent. Multiwfn software is used for topological analyses, which include the calculation of Reduced Density Gradient (RDG), Localised Orbital Locator (LOL) maps), and Electron Localisation Function (ELF). The computed ADMET profile indicates that the molecule is a potent lead (drug candidate) as the medicinal chemistry parameters are mostly within the optimal range. The Ramachandran plots are also computed to show the stability and quality of the target proteins, by computation of the permitted psi and phi angles. The complexes of the ligand are docked using AutoDock Tools against blood cancer receptors to obtain good binding affinity values. 2025 Elsevier B.V. Creator An entity primarily responsible for making the resource Yuktha V.U.; Parakkal S.C.; Datta R. Source A related resource from which the described resource is derived Journal of Molecular Liquids, Vol-423 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 2025-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molliq.2025.126915" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2025.126915</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85216018832&amp;doi=10.1016%2Fj.molliq.2025.126915&amp;partnerID=40&amp;md5=381c095626bf0aae8805d8569f3513a8" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85216018832&amp;doi=10.1016%2fj.molliq.2025.126915&amp;partnerID=40&amp;md5=381c095626bf0aae8805d8569f3513a8</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 Yuktha V.U., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Parakkal S.C., Sarvodayam Kurian's House, Eastern Street, Narakal, Kerala, Kochi, 682505, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India