Mild and efficient synthesis of 5‐methyl‐4‐[(2Z)‐4‐(2‐oxo‐2H‐chromen‐3‐yl)‐2‐(4‐arylimino)thiazol‐3(2H)‐yl]‐2‐(4‐aryl)‐2H‐1,2,4‐triazol‐3(4H)‐ones 7(h–s) has been developed using microwave assisted multicomponent route. The molecular structures of these novel compounds were characterized and the photophysical and thermal properties were investigated elaborately using absorption, fluorescence, fluorescence decay lifetimes and thermo gravimetric analysis. Solvatochromism was studied as a function of polarity of the solvents. The ground and excited states of electronic geometric optimizations were computed using density functional theory (DFT and TD‐DFT). The orientation of atomic orbitals and their energies were supported by HOMO‐LUMO calculations. Electrostatic potential (ESP) maps indicated the electron density predicting the reactive sites. Compounds 7(h–s) were docked into the epidermal growth factor receptor (EGFR) tyrosine kinase domain which formed a stable complex with good C‐score values. The title compounds were evaluated for their anticancer activity against A549, MDA‐MBA‐231, HeLa and K562 cancer cell lines which showed sensitivity against most of the tested compounds.

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This review segregates and outlines all the aspects of the synthesis of Benzil for almost two centuries. Here, state of the art review includes the early synthesis in 1836 to the advancement made over the past years in the knowledge of the preparation of benzil derivatives till the present. Benzil is one of the important and highly underrated organic compounds in which two adjacent carbonyl groups are flanked by two phenyl rings. Apart from its diverse functionality, the reactivity of benzils proclaims its prospects as a reagent for the synthesis of various heterocycles. On recasting benzil, it is possible to obtain a wide variety of utilities in pharmaceuticals, polymer, and material chemistry. This contemplation of the review gives a general perspective of reaction routes, mechanisms and highlights the conversions due to oxidation, and accentuates benzil as an emerging putative target.

A new series quinoline‐2H‐1,2,4‐triazol‐3(4H)‐ones 7 g‐n and 11 g‐n were designed and synthesized. Docking studies of title compounds with DNA (PDB: 1AU5) and with long‐chain enoyl‐acyl carrier protein reductase (InhA) enzyme (PDB ID: 4TZK) as anticancer and antitubercular targets showed good insights on the possible interactions. Further, the compounds were tested for in vitro anticancer activity against HeLa human cervix tumor cell line and also in vitro antitubercular activity against M. tuberculosis H37Rv [MTB] (ATCC‐27294). Some of the compounds exhibited promising activities in both the protocols. Hence, these compounds may be considered as pharmacological lead molecules of interest.

The present study describes, the X-ray single crystal analysis of 4-((2-chloro-6-methoxyquinolin-3-yl)methyl)-2-phenyl-2H-1,2,4-triazol-3(4H)-one (TMQ). The crystal data for C19H15ClN4O2: monoclinic, space group P21/n (no. 14), a = 7.3314(15) Å, b = 12.459(3) Å, c = 18.948(4) Å, β = 98.322(9)°, V = 1712.5(6) Å3, Z = 4, T = 296.15 K, μ(MoKα) = 0.245 mm-1, Dcalc = 1.423 g/cm3, 5082 reflections measured (3.926° ≤ 2Θ ≤ 38.556°), 1428 unique (Rint = 0.0545, Rsigma = 0.0574) which were used in all calculations. The final R1 was 0.0423 (I >2σ(I)) and wR2 was 0.1145 (all data). The Density functional theory optimized molecular geometries in TMQ agree closely with those obtained from crystallographic studies. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy levels and energy gap were calculated by experimental (UV absorption & Cyclic voltammetry) and theoretical studies in two different solvents. The natural bond orbital analysis was performed to understand the molecular interaction on the basis of stability of molecule arising from hyper-conjugative interaction and charge delocalization. Hirshfeld surface and their related fingerprint plots enabled the identification of significant intermolecular interaction. The molecular electrostatic potential analysis provides the visual image of the chemically active sites and comparable reaction of atoms.

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A green, commodious, immensely versatile synthetic route for agro waste extract WELPSA catalyzed cyclocondensation of biologically active triazolothiadiazine‐coumarin hybrid derivatives has been studied. A proficient synthesis offused heterocycles 9 i–wvia dehydrative condensation with cyclization of4‐((4‐amino‐5‐mercapto‐4H‐1,2,4‐triazol‐3‐yl)methyl)‐2‐aryl‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one (5 a‐‐c) and substituted bromoacyl coumarins (8 d‐‐h)has been incorporated in presence of different catalysts including WELPSA, a green catalyst. The in silico docking studies of these previously unknown compounds revealed favorable C score and Chemscore values and the in vitro antifungal assay against three fungal strains showed excellent to good activity.

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