Spectroscopic Studies on Structurally Modified Anthraquinone Azo Hydrazone Tautomer: Theoretical and Experimental Approach
- Title
- Spectroscopic Studies on Structurally Modified Anthraquinone Azo Hydrazone Tautomer: Theoretical and Experimental Approach
- Creator
- Shekharagouda P.; Mamatha G.P.; Nagaraju G.; Krishnamurthy C.; Gouthaman S.; Al-Asbahi B.A.; Al-Hada N.M.; Naik L.
- Description
- A series of unique four mono-azo substituted anthraquinone analogue were synthesized by using the anthraquinone components in the diazo-coupling technique. The FT-IR, 1H NMR, and HRMS, data were used to confirm the structure of the molecules, and spectroscopic techniques like UV-Vis, and photoluminescence spectroscopy were employed to estimate the photophysical properties of the molecules. The molecular optimized geometry and frontier molecular orbitals were estimated using density functional theory. Further, global chemical reactivity descriptors parameter was theoretically estimated using the value of the highest occupied molecular orbit and lowest unoccupied molecular orbits. The anti-tubercular action of the synthesised dyes were also examined. The results of this biological activity showed that N-isopropyl aniline combined with anthraquinone N-isopropyl aniline had superior anti-tubercular activity when compared to Rifampicin as the standard. As per molecular docking studies, the synthesized compound Q1 showed excellent binding energy (-10.0kcal/mol) among all compounds against the 3ZXR Protein. These results agreed with our in-vitro anti-TB activity results. 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
- Source
- Journal of Fluorescence
- Date
- 2024-01-01
- Publisher
- Springer
- Subject
- Anthraquinone; Antitubercular activity; DFT; Molecular docking; UV-absorption and photoluminescence
- Coverage
- Shekharagouda P., Department of Studies in Chemistry, Davangere University, Shivagangothri, Davanagere, Karnataka, 577 007, India; Mamatha G.P., Department of Studies in Chemistry, Davangere University, Shivagangothri, Davanagere, Karnataka, 577 007, India; Nagaraju G., Energy Material Research Laboratory, Department of Chemistry, Siddaganga Institute of Technology, Karnataka, Tumakuru, 572 103, India; Krishnamurthy C., Department of PG Studies and Research in Chemistry, Kuvempu University, Jnanasahyadri, Shankaraghatta, Karnataka, Shivamogga, 577451, India; Gouthaman S., Organic material lab, Department of Chemistry, School of Chemistry, Indian Institute of Technology, Uttarakhand, Roorkee, 247667, India; Al-Asbahi B.A., Department of Physics & Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Al-Hada N.M., Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou, 253023, China; Naik L., Department of Physics and Electronics, CHRIST University, Bengaluru, Central Campus, Karnataka, Bengaluru, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 10530509; CODEN: JOFLE
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Shekharagouda P.; Mamatha G.P.; Nagaraju G.; Krishnamurthy C.; Gouthaman S.; Al-Asbahi B.A.; Al-Hada N.M.; Naik L., “Spectroscopic Studies on Structurally Modified Anthraquinone Azo Hydrazone Tautomer: Theoretical and Experimental Approach,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/13785.