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 and experimental investigation on biological and photophysical properties of high yielded novel aryl-substituted pyrazolone analogue Subject The topic of the resource Antibacterial activity; Antioxidant study; In vitro antifungal activity; Photophysical studies; Pyrazolones Description An account of the resource A series of new aryl-substituted pyrazolone derivatives 5(a-h) were synthesised via the Baylis-Hillman acetate reaction with pyrazolones and tested for antifungal, antibacterial, and antioxidant properties in vitro. Among the tested molecules 5d and 5e show good in vitro antifungal and antibacterial activities due to the presence of fluorine, which enhances the absorption rate by increasing lipid solubility and improves the pharmacological activity. It is also evident from the results obtained from structure-activity relationship (SAR) studies. Further, the photophysical properties of synthesized compounds were theoretically estimated using the ab-intio technique. The ground state optimization and HOMOLUMO energy levels are calculated using the DFT-B3LYP-6-311 basis set. Using the theoretically estimated HOMOLUMO value, global chemical reactivity descriptor parameters are estimated, and the result shows that compounds 5d and 5e have a higher electronegative and electrophilicity index than other molecules. Overall results suggest that, fluorine substituted pyrazolone derivatives show good photophysical, SAR, and biological properties. 2022 Elsevier B.V. Creator An entity primarily responsible for making the resource Marrakkur V.; Sarojini B.K.; Madar M.; Dhanur S.-H.; Sridhara T.M.; Raj C.-G.-D.; Pavankumar H.; Savanur H.-M.; Shetty V.-R.; Naik L. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1276 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.molstruc.2022.134790" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2022.134790</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85144480170&amp;doi=10.1016%2Fj.molstruc.2022.134790&amp;partnerID=40&amp;md5=395fd6aaecd5e2ba2b73efc0ecc27585" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85144480170&amp;doi=10.1016%2fj.molstruc.2022.134790&amp;partnerID=40&amp;md5=395fd6aaecd5e2ba2b73efc0ecc27585</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 222860; CODEN: JMOSB 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 Marrakkur V., Department of Chemistry, NMKRV College for Women, Bengaluru, 560063, India; Sarojini B.K., Department of Industrial Chemistry, Mangalore University, Mangalagangothri, Karnataka, 574199, India; Madar M., V.M.K.S.R. Vastrad Arts, Science and V.S. Bellihal Commerce College, Hungud, 587118, India; Dhanur S.-H., Department of physics, M S Ramaiah University of applied Science, Bangalore, 560054, India; Sridhara T.M., JSS Banashankari Arts and Commerce and S K Gubbi Science College, Karnataka, Vidyagiri, Dharwad, 580007, India; Raj C.-G.-D., Research Department of Chemistry, P.A College of Engineering, Nadupadavu, Karnataka, Mangalore, 574153, India; Pavankumar H., Department of Chemistry, P. C. Jabin Science College, Hubballi, 580004, India; Savanur H.-M., Department of Chemistry, P. C. Jabin Science College, Hubballi, 580004, India; Shetty V.-R., Department of Chemistry, NMKRV College for Women, Bengaluru, 560063, India; Naik L., Department of Physics and Electronics, CHRIST University, Bangalore, 560029, India