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 structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2?-3H-1,3-benzothiazole]-2-one Subject The topic of the resource ADMET; DFT; MEP; NBO; NLO Description An account of the resource The current work comprises theoretical studies on spiro[1H-indole-3,2?-3H-1,3-benzothiazole]-2-one employing density functional theory (DFT). The optimized structure and molecular geometry of the title compound were calculated. Topological studies were performed using Multiwfn 3.8, these include ELF, LOL and RDG studies to identify the main bonding regions and weak interactions in the molecule. Solvation effects were studied by taking different green solvents, using IEFPCM model. Solvation effects were investigated for electronic properties (HOMO-LUMO and UV), MEP, and NLO properties and some variation is observed in the behaviour of the title compound in gas and solvent phases. Natural bond orbital (NBO) calculations are performed to study the inter- and intra-molecular charge transfer and stability. Pharmacological evaluation comprising of drug-likeness, ADME, environmental toxicity properties using online tools such as SwissADME, Pre-ADMET, and GUSAR, to determine whether the molecule can be a potential drug candidate is performed. Finally, molecular docking against anti-melanoma targets whose Ramachandran plots have been depicted to determine the stability of the target proteins, with PyMOL, AutoDock Suite and Discovery Studio Visualizer, is carried out. 2022 Elsevier B.V. Creator An entity primarily responsible for making the resource Parakkal S.C.; Datta R.; Muthu S.; Irfan A.; Jeelani A. Source A related resource from which the described resource is derived Journal of Molecular Liquids, Vol-359 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 2022-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molliq.2022.119234" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2022.119234</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129687521&amp;doi=10.1016%2Fj.molliq.2022.119234&amp;partnerID=40&amp;md5=c90074cdd825809fa1918c5be6932891" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129687521&amp;doi=10.1016%2fj.molliq.2022.119234&amp;partnerID=40&amp;md5=c90074cdd825809fa1918c5be6932891</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; Irfan A., Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia; Jeelani A., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar, 604407, India