Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

Abstract Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined Nb2ScAC2 MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (Cij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb2ScAC2 compound. Our compounds are brittle due to their Pugh’s ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb2ScAC2 material is anisotropic, and Nb2ScAlC2 is harder than Nb2ScSiC2.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (Cv) and Debye temperature (ϴD) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries

DABCO-PEG ionic liquid catalyzed synthesis, single-crystal structure, and antioxidant activity of a flavanone derivative

Globally, the occurrence of skin cancers has been increasing day by day due to unprotected skin and exposure to UV radiation. This research is focused toward the evaluation of the antioxidant potential of an OH-free flavanone derivative that was synthesized by using 1,4-diazabicyclo[2.2.2]octane–polyethylene glycol (DABCO-PEG) 400. Ionic liquid was prepared via the alkylation of DABCO using 1-pentyl bromide followed by mixing with PEG 400. The structure of the synthesized molecules was characterized through single-crystal XRD. The target flavanone, viz., 2-(4-isobutylphenyl)chroman-4-one, was subjected to free radical activity. In addition, in silico studies were carried out with proteins ribonucleotide reductase and tyrosinase and isobutyl containing flavanone, viz., 2-(4-isobutylphenyl)chroman-4-one. The flavanone 2-(4-isobutylphenyl)chroman-4-one showed significant inhibition at a concentration of 25 μg/ml compared to vitamin C, which was also supported by the molecular docking studies. The flavanones exhibit binding energies of −6.45 and −6.83 kcal/mol for ribonucleotide reductase and tyrosinase, respectively. The results were further validated by molecular dynamic simulations, which recommended that further investigation of this flavanone must be carried out before using it in potent drug discovery in the field of skin cancer

Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase: Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations

The acetophenone-based 3,4-dihydropyrimidine-2(1H)-thione was synthesized by the reaction of 4-methylpent-3-en-2-one (1), 4-acetyl aniline (2) and potassium thiocyanate. The spectroscopic analysis including: FTIR, 1H-NMR, and single crystal analysis proved the structure of synthesized compound (4), with the six-membered nonplanar ring in envelope conformation. In crystal structure, the intermolecular N–H ⋯ S and C–H ⋯ O hydrogen bonds link the molecule in a two-dimensional manner which is parallel to (010) the plane enclosing R22 (8) and R22 (10) ring motifs. After that, the Hirshfeld surfaces and their related two-dimensional fingerprint plots were used for thorough investigation of intermolecular interactions. According to Hirshfeld surface analysis, the most substantial contributions to the crystal packing are from H ⋯ H (59.5%), H ⋯ S/S ⋯ H (16.1%), and H ⋯ C/C ⋯ H (13.1%) interactions. The electronic properties and stability of the compound were investigated through density functional theory (DFT) studies using B3LYP functional and 6-31G* as a basis set. The compound 4 displayed the high chemical reactivity with chemical softness of 2.48. In comparison to the already reported known tyrosinase inhibitor, the newly synthesized derivatives exhibited almost seven-fold better inhibition of tyrosinase (IC50 = 1.97 μM), which was further supported by molecular docking studies. The compound 4 inside the active pocket of ribonucleotide reductase (RNR) exhibited a binding energy of −19.68 kJ/mol, and with mammalian deoxy ribonucleic acid (DNA) it acts as an effective DNA groove binder with a binding energy of −21.32 kJ/mol. The results suggested further exploration of this compound at molecular level to synthesize more potential leads for the treatment of cancer