Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives
- Title
- Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives
- Creator
- Parakkal S.C.; Muthu S.; Datta R.; Kadaikunnan S.; Abbas G.
- Description
- The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among these molecules to understand which is the most reactive and bioactive. DFT (Density Functional Theory) studies comprising geometry optimisation (energy minimisation), FMO (Frontier Molecular Orbital) Analysis, theoretical UV analysis, NLO (Non-Linear Optics), NBO (Natural Bond Orbital) and thermodynamics studies are performed using Gaussian 09W. IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the title compounds. ADME profiles are generated using SwissADME, PreADMET and ADMETLab 2.0. Interesting lung cancer target proteins are docked with the title compounds is finally performed to obtain insight into the molecules' anticancer potential. 2023 Elsevier B.V.
- Source
- Journal of Molecular Liquids, Vol-385
- Date
- 2023-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADME; DFT; Docking; Lung cancer; Topology
- Coverage
- Parakkal S.C., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560 029, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar 604 407, India; Datta R., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560 029, India; Kadaikunnan S., Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Abbas G., Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstr 15, Karlsruhe, 76131, Germany
- Rights
- Restricted Access
- Relation
- ISSN: 1677322; CODEN: JMLID
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Parakkal S.C.; Muthu S.; Datta R.; Kadaikunnan S.; Abbas G., “Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities of spirobrassinin derivatives,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/14082.