Synthesis, experimental and theoretical characterization with inhibitor activity for 1,2,4-traizaol derivatives

This study aims to synthesize and identify both theoretically and experimentally 4-phenyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-thiol and 4-ethyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-thiol compounds. Experimentally, FT-IR and NMR techniques have been used to characterize the synthesized compounds. The density functional theory with the basis set of cc-pVDZ have been utilized for measuring the molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shifts of the title compound inthe ground state. The results have shown that the optimized geometry replicate the theoretical vibrations and the calculated chemical shift in line with the experimental values are in good harmony. B3LYP/cc-pVDZ was applied to the aforementioned compound to find different parameters such as the energy of the highest occupied and lower unoccupied molecular orbital (EHOMO and ELUMO), moreover, the bandgap energy (ΔE) and the dipole moment (μ) are calculated for the corrosion efficacy of organic compounds whose molecular geometry and electronic properties have been previously studied. Properties such as hardness (ɳ), softness (σ), electronegativity (χ) values are computed using the respective measurements to investigate the inhibitor activity of the compound. The fraction of transferred electrons (ΔN) is also calculated, which determined the interaction between the iron surface and the organic compounds. Corrosion inhibitor behavior can therefore be predicted without an experimental study. The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical parameters process

Unraveling the genetic complexities of combined retinal dystrophy and hearing impairment.

Usher syndrome, the most prevalent cause of combined hereditary vision and hearing impairment, is clinically and genetically heterogeneous. Moreover, several conditions with phenotypes overlapping Usher syndrome have been described. This makes the molecular diagnosis of hereditary deaf-blindness challenging. Here, we performed exome sequencing and analysis on 7 Mexican and 52 Iranian probands with combined retinal degeneration and hearing impairment (without intellectual disability). Clinical assessment involved ophthalmological examination and hearing loss questionnaire. Usher syndrome, most frequently due to biallelic variants in MYO7A (USH1B in 16 probands), USH2A (17 probands), and ADGRV1 (USH2C in 7 probands), was diagnosed in 44 of 59 (75%) unrelated probands. Almost half of the identified variants were novel. Nine of 59 (15%) probands displayed other genetic entities with dual sensory impairment, including Alström syndrome (3 patients), cone-rod dystrophy and hearing loss 1 (2 probands), and Heimler syndrome (1 patient). Unexpected findings included one proband each with Scheie syndrome, coenzyme Q10 deficiency, and pseudoxanthoma elasticum. In four probands, including three Usher cases, dual sensory impairment was either modified/aggravated or caused by variants in distinct genes associated with retinal degeneration and/or hearing loss. The overall diagnostic yield of whole exome analysis in our deaf-blind cohort was 92%. Two (3%) probands were partially solved and only 3 (5%) remained without any molecular diagnosis. In many cases, the molecular diagnosis is important to guide genetic counseling, to support prognostic outcomes and decisions with currently available and evolving treatment modalities

Synthesis, experimental and theoretical characterization with inhibitor activity for 1,2,4-traizaol derivatives

1278- 1287This study aims to synthesize and identify both theoretically and experimentally 4-phenyl-5-(thiophene-2-yl)-4H-1,2,4- triazole-3-thiol and 4-ethyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-thiol compounds. Experimentally, FT-IR and NMR techniques have been used to characterize the synthesized compounds. The density functional theory with the basis set of ccpVDZ have been utilized for measuring the molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shifts of the title compound in the ground state. The results have shown that the optimized geometry replicate the theoretical vibrations and the calculated chemical shift in line with the experimental values are in good harmony. B3LYP/cc-pVDZ was applied to the aforementioned compound to find different parameters such as the energy of the highest occupied and lower unoccupied molecular orbital (EHOMO and ELUMO), moreover, the bandgap energy (ΔE) and the dipole moment (μ) are calculated for the corrosion efficacy of organic compounds whose molecular geometry and electronic properties have been previously studied. Properties such as hardness (ɳ), softness (σ), electronegativity (χ) values are computed using the respective measurements to investigate the inhibitor activity of the compound. The fraction of transferred electrons (ΔN) is also calculated, which determined the interaction between the iron surface and the organic compounds. Corrosion inhibitor behavior can therefore be predicted without an experimental study. The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical parameters process

A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis

In the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(p-tolyl)thiourea (1), which was readily fabricated from addition of p-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation of 1 was firmly confirmed by the means of elemental analysis, and IR and 1H NMR spectroscopy. Theoretical DFT-based computations were additionally applied to reveal the structure and electronic features of the title compound. The chemical activity of 1 was estimated by the reactivity descriptors and MEP surface. ADMET properties of the reported compound were predicted in silico using online services. Potential inhibition of a series of the SARS-CoV-2 and tick-borne encephalitis proteins by 1 was studied using molecular docking, which, in turn, allowed to reveal the ligand efficiency scores for the resulting protein–1 complexes. It was established that 1 exhibits the best inhibition activity against Nonstructural protein 14 (N7-MTase) and tick-borne encephalitis virus (TBEV) glycoprotein amongst the studied SARS-CoV-2 and TBE proteins, respectively.</p

3-benzyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5(4H)-thione

The title compound, C16H15N3S, displays the usual geometrical parameters of 1,2,4-triazole derivatives. The occurrence of N-H...S hydrogen-bonding interactions results in the formation of dimers

3-Benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione

In the title molecule, C15H12ClN3S the dihedral angles made by the substituted phenyl and benzyl rings with the triazole ring are 81.39 (10) and 63.59 (10)degrees, respectively. The crystal structure is stabilized by N-H...S, C-H...Cl and C-H...pi interactions

2-Amino-5-phenyl-1,3,4-thiadiazole at 110 K

The crystal structure of the title compound, C8H7N3S, previously determined at room temperature [Ishankhodzhaeva, Kadyrova, Surazhskaya, Parpiev & Koz'min (2001). Zh. Org. Khim, 37, 759-761], has been redetermined at 110 K. Comparison of the two structures reveals significant differences in the unit-cell parameters, while the molecular geometry and hydrogen-bonding network are essentially the same in both structures

3-(2-furyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione

The title compound, C13H11N3O2S, has a non-planar conformation. The dihedral angles are 3.41 ( 8) and 85.48 ( 7) degrees between the triazole ring plane and the furan and benzene ring planes, respectively. The crystal packing is stabilized by several hydrogen bonds