Computational and experimental investigation on biological and photophysical properties of high yielded novel aryl-substituted pyrazolone analogue
- Title
- Computational and experimental investigation on biological and photophysical properties of high yielded novel aryl-substituted pyrazolone analogue
- Creator
- 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.
- Description
- 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.
- Source
- Journal of Molecular Structure, Vol-1276
- Date
- 2023-01-01
- Publisher
- Elsevier B.V.
- Subject
- Antibacterial activity; Antioxidant study; In vitro antifungal activity; Photophysical studies; Pyrazolones
- Coverage
- 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
- Rights
- Restricted Access
- Relation
- ISSN: 222860; CODEN: JMOSB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
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., “Computational and experimental investigation on biological and photophysical properties of high yielded novel aryl-substituted pyrazolone analogue,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 25, 2025, https://archives.christuniversity.in/items/show/14331.