Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives
- Title
- Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives
- Creator
- Parakkal S.C.; Datta R.; Muthu S.; Alharbi N.S.; Abbas G.
- Description
- In this work, the structures, reactivities, and electronic and biological properties of the 3(2H)-furanone derivatives, 2-hydroxy-2,5-diphenyl-4-(phenylamino)furan-3(2H)-one (HDPF), 2-methoxy-2,4,5-triphenylfuran-3(2H)-one (MTPF), 3-oxo-2,4,5-triphenyl-2,3-dihydrofuran-2-yl acetate (OTDF), and 2-chloro-2,4,5-triphenylfuran-3(2H)-one (CTPF), are explored via theoretical investigations using DFT (Density Functional Theory) techniques as the main tools for the study. The DFT studies include geometry optimisation, FMO (Frontier Molecular Orbital) analysis, theoretical UV studies, molecular electrostatic potential (MEP) investigations, non-linear optical (NLO) analyses, and the evaluation of thermodynamic parameters. Multiwfn 3.8 software is utilised to conduct the topological analyses. The ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced with the SwissADME online tool. The target proteins, MCL-1 (Myeloid cell leukemia-1), BCL-2 (B-cell lymphoma-2), and myeloblastin, are docked with the title molecules using AutoDock 1.5.6. 2023 Elsevier B.V.
- Source
- Journal of Molecular Liquids, Vol-390
- Date
- 2023-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADME; Breast cancer; DFT; Docking; Topology
- Coverage
- 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
Parakkal S.C.; Datta R.; Muthu S.; Alharbi N.S.; Abbas G., “Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/14005.