Identifying novel therapeutic inhibitors to target FMS-like tyrosine kinase-3 (FLT3) against acute myeloid leukemia: a molecular docking, molecular dynamics, and DFT study.

Around 30% of acute myeloid leukemia (AML) patients have triggering mutations in Feline McDonough Sarcoma (FMS)-like tyrosine kinase 3 (FLT3), which has been suggested as a possible therapeutic candidate for AML therapy. Many tyrosine kinase inhibitors are available and have a wide variety of applications in the treatment of cancer by inhibiting subsequent steps of cell proliferation. Therefore, our study aims to identify effective antileukemic agents against FLT3 gene.

Computational Identification of Druggable Bioactive Compounds from and against Colorectal Cancer by Targeting Thymidylate Synthase.

Colorectal cancer (CRC) is the second most common cause of death worldwide, affecting approximately 1.9 million individuals in 2020. Therapeutics of the disease are not yet available and discovering a novel anticancer drug candidate against the disease is an urgent need.

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (-ZrO): Density Functional Theory Theoretical Prospective.

Recently, monoclinic ZrO has received great technological importance because of its remarkable dielectric properties, high chemical stability, and high melting point. Herein, we introduce first-principles calculations using the Hubbard approach (DFT + ) to study the effects of doping with Nb and W on the electronic and optical properties of pristine ZrO. The introduction of dopant atoms into the pristine crystal structure led to the displacement of the bandgap edges and reallocation of the Fermi level.

Synthesis, Structural Investigations, Molecular Docking, and Anticancer Activity of Some Novel Schiff Bases and Their Uranyl Complexes.

Three novel 2-aminopyrazine Schiff bases derived from salicylaldehyde derivatives and their uranyl complexes were synthesized and characterized by elemental analysis, UV-vis, FTIR, molar conductance, and thermal gravimetric analysis (TGA). The proposed structures were optimized using density functional theory (DFT/B3LYP) and 6-311G ∗(d,p) basis sets. All uranyl complexes are soluble in DMSO and have low molar conductance, which indicates that all the complexes are nonelectrolytes.

Highly efficient eco-friendly corrosion inhibitor for mild steel in 5 M HCl at elevated temperatures: experimental & molecular dynamics study.

Laurhydrazide N'-propan-3-one was used as an eco-friendly inhibitor for the corrosion of mild steel in 5 M HCl at elevated temperatures. Various electrochemical techniques and surface characterization methods were utilized in this study. In addition, the kinetics and thermodynamic parameters were calculated and discussed.

Experimental and quantum mechanical studies on the ion-pair of levocetirizine and bromocresol green in aqueous solutions.

In the present work, levocetirizine dihydrochloride (LEV) was found to interact with bromocresol green (BCG) via ion-pair formation. UV-vis and FTIR spectroscopy were used to validate the data obtained from quantum mechanical calculations (QMC). The electrostatic potential maps show that the reaction is preferred through the interaction of the sulfonic acid group of BCG and the quaternary ammonium group of LEV.

Unraveling the nature of interaction between substituted phenol and amiodarone.

A comprehensive study of the interaction between nitrophenols (π-acceptors) and amiodarone (AM) was performed using electronic absorption spectra. The key point is to clarify the erroneous interpretation of the interaction between nitrophenols and one of the basic organic drugs. Matching of the experimental UV-vis spectra and the theoretical ones obtained by DFT calculations revealed that the tertiary amino group of AM reacts with the phenol compounds under investigation via proton-transfer but not charge-transfer (C.

DFT calculations and electronic absorption spectra of some, α- and γ-pyrone derivatives.

The electronic absorption spectra of 6-ethyl-4-hydroxy-2,5-dioxo-pyrano[3,2-c] quinoline 1, 6-ethyl-4-hydroxy-3-nitro-2,5-dioxo-pyrano[3,2-c] quinoline 2, 6-ethyl-4-chloro-2,5-dioxo-pyrano[3,2-c] quinoline 3, 6-ethyl-3-nitro-4-chloro-2,5-dioxo-pyrano[3,2-c] quinoline 4, 6-ethyl-4,5-dioxopyrano[3,2-c] quinoline 5, and 6-ethyl-3-nitro-6H-pyrano [3,2-c]quinoline-4,5-dione 6, were measured in polar (methanol) as well as nonpolar (dioxane) solvents. The geometries were optimized using B3LYB/6-311G (p,d) method. The most stable geometry of the studied compounds, 1-6, is the planar structure as indicates by the values of the dihedral angles.

Synthesis, spectroscopic, thermal and DFT calculations of 2-(3-amino-2-hydrazono-4-oxothiazolidin-5-yl) acetic acid binuclear metal complexes.

The binuclear complexes of 2-(3-amino-2-hydrazono-4-oxothiazolidin-5-yl) acetic acid ligand (HL) with Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) ions were prepared and their stoichiometry was determined by elemental analysis. The stereochemistry of the studied series of metal complexes was established by analyzing their infrared, (1)H NMR spectra and the magnetic moment measurements. According to the elemental analysis data, the complexes were found to have the formulae [Fe2L(H2O)8]Cl5 and [M2L(H2O)8]Cl3 (M=Co(II), Ni(II), Cu(II) and Zn(II)).

Spectroscopic and density functional theory investigation of novel Schiff base complexes.

Novel Schiff base (H(2)L, 1,2-bis[(2-(2-mercaptophenylimino)methyl)phenoxy] ethane) derived from condensation of bisaldehyde and 2-aminothiophenol was prepared in a molar ratio 1:2. The ligand and its metal complexes are fully characterized with analytical and spectroscopic techniques. The metal complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Th(IV) have been prepared and characterized by elemental analyses, IR and (1)H-NMR spectroscopy, thermal and magnetic measurements.

Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5).

The band structure and bandgap of Ta(2)O(5) are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV.

Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.

We performed CASSCF and MRCI calculations for determination of the effective pathways of ultrafast radiationless transitions from the optically allowed ππ* 1La state to the ground state S0 of 9H-adenine. The nπ*, πσ*, and two ππ* states were taken into account as states involved in the radiationless process. Optimized geometry and conical intersections were searched in the full dimensional space for the vibrational degrees of freedom by using the suite of quantum chemistry codes MOLPRO.