Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C
- Title
- Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C
- Creator
- Yuktha V.U.; Parakkal S.C.; Datta R.
- Description
- This work consists of DFT studies and biological evaluation of the marine alkaloid Hemimycalin C. The DFT calculations include energy minimisation, reactivity analysis of the frontier molecular orbitals, electronic transition studies (UV spectra generation), molecular electrostatic potential colour map analysis (MEP), and natural bond orbitals (NBO) studies. Non-linear optical (NLO) properties estimation is also performed to obtain the first-order hyperpolarizability, mean polarizability and dipole moment of Hemimycalin C. The solvent methanol emerges as the most interesting among the polar solvents employed in this study, as it impacts the properties of Hemimycalin C to a significant extent. Multiwfn software is used for topological analyses, which include the calculation of Reduced Density Gradient (RDG), Localised Orbital Locator (LOL) maps), and Electron Localisation Function (ELF). The computed ADMET profile indicates that the molecule is a potent lead (drug candidate) as the medicinal chemistry parameters are mostly within the optimal range. The Ramachandran plots are also computed to show the stability and quality of the target proteins, by computation of the permitted psi and phi angles. The complexes of the ligand are docked using AutoDock Tools against blood cancer receptors to obtain good binding affinity values. 2025 Elsevier B.V.
- Source
- Journal of Molecular Liquids, Vol-423
- Date
- 2025-01-01
- Publisher
- Elsevier B.V.
- Subject
- ADMET; Anti-cancer; DFT; Molecular docking; NLO
- Coverage
- Yuktha V.U., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Parakkal S.C., Sarvodayam Kurian's House, Eastern Street, Narakal, Kerala, Kochi, 682505, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 1677322; CODEN: JMLID
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Yuktha V.U.; Parakkal S.C.; Datta R., “Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 23, 2025, https://archives.christuniversity.in/items/show/12557.