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C26H22CuN4O4, triclinic, P1− (no. 2), a = 9.142(3) Å, b = 10.794(3) Å, c = 12.718(4) Å, α = 69.308(11)°, β = 81.326(10)°, γ = 76.862(10)°, V = 1139.9(6) Å3, Z = 2, Rgt (F) = 0.0666, wRref (F 2) = 0.1966, T = 100(2) K.

C20H28N2OS, triclinic, P1̄ (no. 2), a = 6.7356(10) Å, b = 10.8739(15) Å, c = 13.245(2) Å, α = 75.580(7)°, β = 78.612(7)°, γ = 87.564(7)°, V = 921.0(2) Å3, Z = 2, R gt(F) = 0.0796, wR ref(F 2) = 0.2666, T = 100(2) K.

A series of new pyridine-1,2,4-triazole-tagged 1,2,3-triazole hybrid molecules were obtained. The new compounds were synthesized via click chemistry of 1,2,4-triazole-3-thiopropargyl compounds and various azides. All compounds were fully characterized through their spectroscopic analyses. Furthermore, cytotoxic activity was assessed by screening against three cancer cell lines including human colon carcinoma (HCT116), human cervix carcinoma (HeLa) and human breast adenocarcinoma (MCF7). In addition, antimicrobial assessment against one gram-positive (Staphylococcus aureus ATCC 29,213), two Gram-negative bacteria (Sarcina lutea and Escherichia coli ATCC 25,922) and one fungal (Candida albicans NRRL Y–477) microorganism‏.‏ Molecular docking studies of the synthesized compounds against DNA gyrase were used to identify their binding ability to the target enzyme. The best docked molecules unveiled binding affinities to the target ranging from −9.5 to −8.8 kcal mol−1. The adsorption, distribution, metabolic, excretion, and toxicity (ADME/Tox) and drug-likeness analyses of the best docked compounds were evaluated using in silico techniques. Based on in vitro and in silico findings, these pyridine-1,2,4-triazole-tagged 1,2,3-triazole hybrid molecules may be helpful in designing potential antimicrobial drug candidates. [ABSTRACT FROM AUTHOR]

C20H28N2OS, triclinic, P1̄ (no. 2), a = 6.7356(10) Å, b = 10.8739(15) Å, c = 13.245(2) Å, α = 75.580(7)°, β = 78.612(7)°, γ = 87.564(7)°, V = 921.0(2) Å3, Z = 2, Rgt(F) = 0.0796, wRref(F2) = 0.2666, T = 100(2) K. [ABSTRACT FROM AUTHOR]

C26H22CuN4O4, triclinic, P1− (no. 2), a = 9.142(3) Å, b = 10.794(3) Å, c = 12.718(4) Å, α = 69.308(11)°, β = 81.326(10)°, γ = 76.862(10)°, V = 1139.9(6) Å3, Z = 2, Rgt(F) = 0.0666, wRref(F2) = 0.1966, T = 100(2) K. [ABSTRACT FROM AUTHOR]

The dual c-Met/vascular endothelial growth factor receptor 2 (VEGFR-2) TK inhibition is a good strategy to overcome therapeutic resistance to small molecules VEGFR-2 inhibitors. In this study, we designed 3-substituted quinazoline-2,4(1H,3H)-dione derivatives as dual c-Met/VEGFR-2 TK inhibitors. We introduced new synthetic methods for reported derivatives of 3-substituted quinazoline-2,4(1H,3H)-dione 2a–g, in addition to the preparation of some new derivatives namely, 3 and 4a–j. Three compounds namely, 2c, 4b, and 4e showed substantial amount of inhibition for both c-Met and VEGFR-2 TK (IC50 range 0.052–0.084 µM). Both compounds 4b, 4e showed HB with highly conserved residue Asp1222 in the HB region of c-Met TK. For VEGFR-2 TK, compound 4b showed HB with a highly conserved residue Asp1046 in the HB region. Compound 4e showed HB with Glu885 and Asp1046. Moreover, in silico prediction of pharmacokinetic and physicochemical parameters of target compounds was carried out using SwissADME website. The quinazoline-2,4(1H,3H)-dione derivatives are promising antiproliferative candidates that require further optimisation. New 3-substituted quinazoline-2,4(1H,3H)-dione derivatives were synthesised and characterised. Compounds 4b and 4e showed higher cytotoxic activity than cabozantinib against HCT-116 colorectal cell lines. Both compounds 4b and 4e showed less toxicity to WI38 normal cell line compared to HCT 116 colon cancer cell line. Compound 4b was superior to cabozantinib in VEGFR-2 inhibition while compound 2c was equipotent to cabozantinib. Compounds 4b and 4e showed remarkable c-Met inhibitory activity. Compounds 4b and 4e arrested cell cycle and induced significant levels of apoptosis. In silico ADME prediction revealed high oral bioavailability and enhanced water solubility of target compounds as compared to cabozantinib. Target compounds interacted with both c-Met and VEGFR-2 active site in similar way to cabozantinib. [ABSTRACT FROM AUTHOR]

Upon graduation, chemistry majors often find themselves inadequately prepared for the "real world" that awaits them when they join the workplace. Some employers find chemistry graduates lacking written- and oral-communication skills, critical-thinking skills, group-work skills, as well as the ability to efficiently analyze data and retrieve chemical information. To address these deficiencies, we developed an undergraduate chemistry course that focuses on professional and transferable skills and have incorporated it into the chemistry curriculum. Two specific hands-on examples to effectively teach students data acquisition and manipulation from a chemistry perspective are described. This course received positive feedback from students and gave them skills that helped them not only during their chemistry education, but also when they entered the workforce. Universities that do not have a similar course should consider adopting and incorporating it in their curricula. (Contains 2 tables, 1 figure and 2 notes.)