Comprehensive quantum chemical calculations and molecular docking analysis of uracil mustard by first principle

Uracil mustard belongs to the nitrogen mustard family and is primarily used in anticancer drugs. The research that follows, investigates many quantum chemical features such as the computation of global minimum energies with no negative wavenumber values using the Density Functional Theory (DFT) with Becke three functional and 6-311G (d, p)/6–311++G (d, p) basis sets. All the vibrational modes have been calibrated and justified in comparison to their experimental counterparts. Mustard's polarizability and hyperpolarizability components, Natural Bond Analysis (NBO), electronic properties, Fukui function analysis, various global parameters, Quantum Theory of Atoms In Molecule (QTAIM) analysis, ADMET analysis, and docking analysis have all been investigated using the same theory and basis sets, indicating its biochemical significance. The biological activity of the molecule is reported by using PASS software. The Full fitness score and binding affinity parameters are utilized to determine the binding strength with 6cq3 protein. The acidity of the title molecule is calculated in water solvent by polarizable continuum model (PCM) solvent effects (estimated in water). The HOMO, LUMO, and MESP plots are used to explore the nature of binding and surfaces. The Fukui functions are computed using Mulliken atomic charges for neutral atoms, cations, and anions. The Ultraviolet–visible (UV–vis) of the molecule is computed employing the TD-DFT method.     

Alkali-metal(Li,Na, and K)-adsorbed MoSi2N4 monolayer: an investigation of its outstanding electronic,optical, and photocatalytic properties

Single-layer MoSi₂N₄,a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to investigate the electronic,optical,and photocatalytic properties of alkali-metal(Li,Na,and K)-adsorbed MoSi₂N₄ monolayer.The electronic structure analysis shows that pristine MoSi₂N₄ monolayer exhibits an indirect bandgap(E_g=1.89 eV).By contrast,the bandgaps of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.73 eV,1.61 eV,and 1.75 eV,respectively.Moreover,the work function of MoSi₂N₄ monolayer(4.80 eV)is significantly reduced after the adsorption of alkali metal atoms.The work functions of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.50 eV,1.43 eV,and 2.03 eV,respectively.Then,optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi₂N₄ monolayer.Furthermore,based on redox potential variations after alkali metals are adsorbed,Li-and Na-adsorbed MoSi₂N₄ monolayers are more suitable for the water splitting photocatalytic process,and the Li-adsorbed case shows the highest potential application for CO₂ reduction.In conclusion,alkali-metal-adsorbed MoSi₂N₄ monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.