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 A comprehensive investigation of ethyl 2-(3-methoxybenzyl) acrylate substituted pyrazolone analogue: Synthesis, computational and biological studies Subject The topic of the resource HOMO-LUMO; In-vitro and in-silico biological activity; MESP; NBO; Pyrazolones Description An account of the resource In this study, we successfully synthesized ethyl 2-(3-methoxybenzyl) acrylate-substituted pyrazolones derivative (EMH) through the reaction of Baylis-Hillman acetate with pyrazolones. We conducted comprehensive screenings to evaluate its invitro antifungal, antibacterial, and antioxidant properties. The molecule demonstrated notable in vitro antifungal and antibacterial activities attributed to the presence of anisole, enhancing absorption rates through increased lipid solubility and improving pharmacological effects. Structure-activity relationship (SAR) studies supported these findings. Additionally, insilico studies delved into the molecular interactions of the synthesized molecule with DNA Gyrase, Lanosterol 14 alpha demethylase, and KEAP1-NRF2 proteins, revealing strong binding interactions at specific sites. Furthermore, we employed ab-initio techniques to theoretically estimate the photophysical properties of the compounds. Ground state optimization, dipole moment, and HOMO-LUMO energy levels were calculated using the DFT-B3LYP-6-31G(d) basis set. The theoretical HOMO-LUMO values indicated high electronegativity and electrophilicity index. NBO analysis confirmed the presence of intermolecular ONH hydrogen bonds resulting from the interaction of the lone pair of oxygen with the anti-bonding orbital. Overall, our results suggest that anisole-substituted pyrazolones derivatives exhibit promising applications in both photophysical and biological domains. 2024 Creator An entity primarily responsible for making the resource Palled R.; Srinivasan V.; Al-Asbahi B.A.; Naik L.; S G A.; Eelager M.P.; Sidarai A.; Madar M. Source A related resource from which the described resource is derived Chemical Physics Impact, Vol-8 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.chphi.2024.100531" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.chphi.2024.100531</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85185476129&doi=10.1016%2Fj.chphi.2024.100531&partnerID=40&md5=89ef1c508dec3609a48585c190069ec0" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85185476129&doi=10.1016%2fj.chphi.2024.100531&partnerID=40&md5=89ef1c508dec3609a48585c190069ec0</a> Rights Information about rights held in and over the resource All Open Access; Gold Open Access Relation A related resource ISSN: 26670224 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 Palled R., Department of Physics, V.M.K. S.R. Vastrad Arts, Science &V.S. Bellihal Commerce College, Karnataka, Hungund, 587118, India; Srinivasan V., Department of Chemistry, Vel Tech Rangarajan Dr.Sagunthala R & D Institute of Science and Technology, Avadi, Tamil Nadu, Chennai, 600 062, India; Al-Asbahi B.A., Department of Physics & Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Naik L., Department of Physics and Electronics, CHRIST University, Central Campus, Karnataka, Bengaluru, 560029, India; S G A., Department of Physics, V.M.K. S.R. Vastrad Arts, Science &V.S. Bellihal Commerce College, Karnataka, Hungund, 587118, India; Eelager M.P., Department of Chemistry, Karnatak Science College, Karnataka, Dharwad, 580001, India; Sidarai A., Department of Physics, Karnatak University, Karnataka, Dharwad, 580003, India; Madar M., Department of Physics, V.M.K. S.R. Vastrad Arts, Science &V.S. Bellihal Commerce College, Karnataka, Hungund, 587118, India, Department of Physics, Karnatak University, Karnataka, Dharwad, 580003, India