Molecular docking studies,biological evaluation and synthesis of novel 3-mercapto-1,2,4-triazole derivatives

Molecular Diversity - Synthesis of bioactive heterocyclic compounds having effective biological activity is an essential research area for wide-ranging applications. In this study, a conventional...     

Synthesis and insecticidal activity of novel 1,2,4-triazole derivatives containing trifluoroacetyl moieties

Molecular Diversity - A series of compounds containing trifluoroacetyl groups were synthesized, and their insecticidal activity against Nilaparvata lugens and Aphis craccivora was evaluated. The...     

Strategies for synthesis of 1,2,4-triazole-containing scaffolds using 3-amino-1,2,4-triazole

Molecular Diversity - 1,2,4-Triazole-containing scaffolds are unique heterocyclic compounds present in an array of pharmaceuticals and biologically important compounds used in the drug-discovery...     

Synthesis and characterization of poly(1-vinyl-1,2,4-triazole) (PVTri)-barium hexaferrite nanocomposite

We present a method for the fabrication of PVTri-BaFe₁₂O₁₉ nanocomposites by in-situ polymerization of PVTri in the presence of synthesized BaFe₁₂O₁₉ nanoparticles. Nanoparticles, polymer and nanocomposite were analyzed by XRD, FTIR, TGA, TEM, NMR, GPC and conductivity techniques for structural and physicochemical characteristics. Crystallographic analysis revealed the phase as hexaferrite and X-ray line profile fitting yielded a crystallite size of 17±5 nm. Conjugation of PVTri to nanoparticle surface was assessed to be via carbonyl groups on the polymer. TG analysis revealed that 45 wt% of nanocomposite is inorganic phase (BaFe₁₂O₁₉). It was found out that the ac conductivity of nanocomposite under a certain frequency increases with temperature.     

Parallel synthesis of 1,2,4-triazole derivatives using microwave and continuous-flow techniques

Abstract  

An efficient and convenient solution-phase synthesis of a 1H-1,2,4-triazole library with potential agrochemical activity is reported employing microwave-assisted organic synthesis (MAOS) and continuous-flow microfluidic synthetic methods starting from commercially available 3,5-dibromo-1H-1,2,4-triazole (1). MAOS was used for the synthesis of 5-amino-3-bromo-1,2,4-triazole analogs 3 and for their 3-aryl derivatives 4 via Suzuki–Miyaura coupling with polymer-supported catalyst. A microfluidic hydrogenation reactor integrated into an automated parallel synthesis platform was built and utilized for the reductive dehalogenation reactions providing 5-aminotriazoles (5).     

Synthesis and biological evaluation of glycosides containing triazene-chalcones

By combining triazenes with chalcones, we designed and synthesized 12 novel glycosides. The antiproliferative activity of all products was screened using an MTT assay against MGC803 cells and PC-3 cells. Compound \(\mathbf{2b}_{6}\) displayed more potent antiproliferative activity than dacarbazine. Furthermore, we explored the preliminary structure activity relationship of all target compounds. The derivatives in this work might serve as bioactive fragments and lead compounds for developing more potent cytotoxic agents.     

Quadrupole hyperfine structure of the microwave spectrum of 1,2,4-triazole and N-deuterotriazole

We report the analysis of the hyperfine structure in the microwave spectrum of 1,2,4-Triazole. Principal quadrupole coupling constants at each of the three inequivalent ¹⁴N nuclei have been obtained.     

Synthesis and biological evaluation of novel SIPI-7623 derivatives as farnesoid X receptor (FXR) antagonists

Most of reported steroidal FXR antagonists are restricted due to low potency. We described the design and synthesis of novel nonsteroidal scaffold SIPI-7623 derivatives as FXR antagonists. The most potent compound A-11 (IC₅₀?=?7.8?±?1.1 μM) showed better activity compared to SIPI-7623 (IC₅₀?=?40.8?±?1.7 μM) and guggulsterone (IC₅₀?=?45.9?±?1.1 μM). Docking of A-11 in FXR’s ligand-binding domain was also studied.

     

Synthesis and biological evaluation of benzomorpholine derivatives as novel EZH2 inhibitors for anti-non-small cell lung cancer activity

The histone lysine methyltransferase EZH2 has been reported to play important roles in cancer aggressiveness, metastasis and poor prognosis. In this study, a series of benzomorpholine derivatives were synthesized and biologically evaluated as EZH2 inhibitors. The target compounds were obtained in good yields from 3-amino-5-bromo-2-hydroxybenzoic acid via cyclization, Suzuki coupling and amidation as the key steps. A preliminary optimization study led to the discovery of several potent novel EZH2 inhibitors (6b, 6c, 6x and 6y). Moreover, 6y inhibited the A549 and NCI-H1975 cell lines (IC₅₀?=?1.1 µM and 1.1 µM, respectively). Further studies indicated that 6y can reduce EZH2 expression in intact cells and cause cell arrest in the G2/M phase.

     

Synthesis of deuterium-enriched sorafenib derivatives and evaluation of their biological activities

Molecular Diversity - Deuterium substitution has been widely known that can improve the pharmacokinetic profiles due to isotope effect. Herein, a series of deuterated sorafenib derivatives have...     

Coordination preference and magnetic properties of FeII assemblies with a bis-azole bearing 1,2,4-triazole and tetrazole

With a new bis-azole molecular fragment (Htt) bearing 1,2,4-triazole and tetrazole, a mononuclear complex [Fe(tt)₂(H₂O)₄]·2H₂O (1), a trinuclear complex [Fe₃(tt)₆(H₂O)₆]·2H₂O (2) and a 1D coordination polymer [Fe(tt)(Htt)₂]BF₄·2CH₃OH (3) were obtained by varying reaction conditions. Htt acts either as an anionic or neutral ligand depending upon the reaction medium and pH. Thermal variation of spin states of 1–3 were investigated in the range 77–300?K by ⁵⁷Fe M?ssbauer spectroscopy. 1 totally remains in high-spin state over the entire temperature range whereas no spin crossover was evidenced in 2. Nearly 1:1 high-spin and low-spin population ratio is found in 3, which remains constant over the entire temperature range investigated.     

Synthesis and biological evaluation of 1,2,4-triazolidine-3-thiones as potent acetylcholinesterase inhibitors: in vitro and in silico analysis through kinetics,chemoinformatics and computational approaches

Molecular Diversity - We have designed and synthesized a novel acidic ionic liquid and explored its catalytic efficiency for the synthesis of 1,2,4-triazolidine-3-thione derivatives. A simple...     

电子传输材料1,3,4-恶二唑衍生物和1,2,4-三唑衍生物的DFT研究

采用密度泛函理论B3LYP方法,对1,3,4噁二唑衍生物和1,2,4三唑衍生物两类电子传输材料在中性、阴离子态和阳离子态下分别进行几何结构优化计算.结果表明,1,3,4噁二唑衍生物的电子传输过程主要是分子内噁二唑上的N→O电子转移,1,2,4三唑衍生物的电子传输过程主要是分子内三唑上N(双键)→N(单键)以及三唑环向与N相连的苯环电子转移.当其苯环上3位被拉电子基团取代后,其电子传输性能提高;而被给电子基团取代后,电子传输性能降低.     

Synthesis and antitumor evaluation of novel sulfonylcycloureas derived from nitrogen mustard

A new series of sulfonylcycloureas derivatives have been synthesized and evaluated in vitro for their antitumor activity against four cancer cell lines (A431, Jurkat, U266, and K562). These compounds were prepared by the condensation of several sulfonamides (2a–m) with ethyl bis(2-chloroethyl)carbamate (1a). The relative cytotoxicity of these new derivatives in comparison to chlorambucil is reported.     

Synthesis and structure characterization of new 1,2,4-oxadiazolo[4,5-d]-1,5-benzothiazepines derivatives containing 2-phenyl-1,2,3-triazole through 1,3-dipolar cycloaddition reaction

Reaction of 1,5-benzothiazepines, containing 2-phenyl-1,2,3-triazole 2a-d, with aryl nitrile oxides in CH(2) Cl(2) at room temperature leads to a series of novel 1,2,4-oxadiazolo[4,5-d]-1,5-benzothiazepine derivatives 3a-l in good yields. The products were characterized by IR, (1)H NMR, MS, elemental analyses, X-ray and their spectrum characters were discussed.