Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells
- Title
- Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells
- Creator
- Cherian Parakkal S.; Datta R.; Saral A.; Muthu S.; Irfan A.; Jeelani A.
- Description
- The current work comprises synthesis, characterization and computational evaluation on 3,3,5-triphenylfuran-2(3H)-one with density functional theory (DFT) as the underlying principle. The theoretical optimized structure and corresponding geometrical parameters were obtained. Multiwfn 3. 8 was employed to conduct topological investigations such as R D G, E L F, L O L, and charge transfer analyses, which are used to identify the excited states, non-covalent interactions and important bonding regions in the molecule. Effect of solvents on the variation in molecular properties were studied with different polar solvents, with the IEFPCM model, as furanones interact with more polar solvents. The solvation studies were shown to impact on F M O, UV, M E P, and NLO analysis and thus between gas and solvent phases, a variation is observed in the properties under study. N B O studies were analysed to identify the natural bond orbitals within the molecule that contribute the maximum to the stabilization energy of the title compound. Pharmacological evaluation using readily available online tools that include SwissADME, Pre-ADMET, GUSAR, and ADMETLab 2.0 to determine the medicinal chemistry properties of the molecule was done. Furthermore, molecular docking onto chosen anticancer protein targets is performed utilising the softwares AutoDock Suite. PyMOL,and Discovery Studio Visualizer, is used to determine the best docked conformations that suggest potential capability of the compound to inhibit these proteins and protect the body from cancerous growths. 2022 Elsevier B.V.
- Source
- Journal of Molecular Liquids, Vol-368
- Date
- 2022-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADMET; Anti cancer; DFT; Solvent effect; Topology
- Coverage
- Cherian Parakkal S., 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; Saral A., Department of Chemistry, Panimalar Engineering, Tamil Nadu, Chennai, 600 123, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, 604407 Tamil Nadu, Cheyyar, India; Irfan A., Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia, Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia; Jeelani A., Department of Physics, Lakshmi Bangaru Arts and Science College, Melmaruvathur 603319, Tamil Nadu, India
- Rights
- Restricted Access
- Relation
- ISSN: 1677322; CODEN: JMLID
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Cherian Parakkal S.; Datta R.; Saral A.; Muthu S.; Irfan A.; Jeelani A., “Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 23, 2025, https://archives.christuniversity.in/items/show/14729.