Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E A marine alkaloid with potent liver cancer inhibition
- Title
- Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E A marine alkaloid with potent liver cancer inhibition
- Creator
- Hammad W.; Parakkal S.C.; Datta R.; Muthu S.; Alharbi N.S.; Abbas G.
- Description
- The current work includes theoretical studies of Rigidin E (marine alkaloid) molecule with the DFT technique and evaluation of its biological properties in silico. DFT calculations in different media were performed for the title molecule. Gradual changes were noticed in the properties of the title compound when subjected to solvation in polar solvents. Electron density distribution, interaction and excitation were demonstrated using topological studies (ELF, LOL, RDG, and charge transfer) done using Multiwfn software. From FMO analysis, methanol is the solvent in which the title compound has the highest band gap value (3.8972 eV) compared to other solvents, and in the gas phase it has a band gap value of 3.6886 eV. Theoretical UV studies show that n ->?* and n ->?* electronic transitions are significant in Rigidin E. In water, the title molecule has a first-order hyperpolarizability about 100 times that of the reference substance urea, indicating its powerful NLO potential in aqueous medium. ADMET profile was generated using online tools (ADMET lab 2.0, PreADMET, and SwissADME). For the title molecule, docking was done against select liver cancer targets using AutoDock Tools and the lowest binding affinity was obtained ?4.62 kcal/mol against 4H6J protein. 2023 Elsevier B.V.
- Source
- Journal of Molecular Liquids, Vol-392
- Date
- 2023-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADMET; Anti-cancer; DFT; Docking; Marine alkaloid
- Coverage
- Hammad W., Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru, 560029, India; Parakkal S.C., 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; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Tamil Nadu, Cheyyar, 604407, India; Alharbi N.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
Hammad W.; Parakkal S.C.; Datta R.; Muthu S.; Alharbi N.S.; Abbas G., “Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E A marine alkaloid with potent liver cancer inhibition,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/13876.