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Design and synthesis of a new series of 1,2,3-triazolyl-1,4-dihydropyridine hybrids (5a-5l) have been accomplished by a one-pot multicomponent reaction of opropargyl salicylaldehyde/o-propargyl naphthaldehyde, b-keto compounds, ammonium acetate, and organic azides in short reaction times. In vitro antibacterial studies of the newly synthesized hybrids were investigated against four different human pathogens, viz. S. aureus, Proteus mirabilis, E. Coli, and K. Pnemonia, and the results were compared with that of the standard drug, tetracycline. Also, their anti-inflammatory activity was studied against bovine serum albumin (BSA) and compared with that of the reference drug, dichlofenac. Some of the hybrids show good antibacterial and antiinflammatory activities comparable with that of the reference drugs.Electronic supplementary material The online version of this article (

Two novel compounds 1‐(5‐[4‐fluorophenyl]‐3‐phenyl‐4,5‐dihydro‐1H‐pyrazol‐1‐yl)‐2‐thiocyanatoethanone (FSCN) and 1‐(5‐[4‐chlorophenyl]‐3‐phenyl‐4,5‐dihydro‐1H‐pyrazol‐1‐yl)‐2‐thiocyanatoethanone (ClSCN) were synthesized and characterized by SC‐XRD, 1H NMR, 13C NMR, FTIR, and UV methods. The X‐ray diffraction studies were utilized to prove the 3D crystal structures of FSCN and ClSCN. In both the compounds, the packing is mostly driven by CH⋯N, CH⋯O, and CH⋯π (benzene ring as an acceptor) interactions. In ClSCN, additionally, the π⋯π interaction is observed between the pyrazole ring of one molecule and the benzene ring of the other molecule. The experimental values were compared with the results of DFT/B3LYP/6‐311G++(d,p) theoretical computations. The pharmacological screening for FSCN and ClSCN was performed using molinspiration and PreADMET web server. To analyze antibacterial inhibition of the synthesized ligands and Ciprofloxacin (control drug) were interacted with antibacterial protein Thymidylate Kinase (TMK) (PDB ID: 4QGG) with the help of AutoDock Vina tool. The ADMET and docking results of FSCN and ClSCN pointed out the better drug likeness nature and good inhibition behavior with TMK protein. The antibacterial in vitro studies suggested that FSCN compound inhibited well with antibacterial strains than that of ClSCN. The current investigation suggests that with further improvements, our compounds could be preferred as substitute medicine for bacterial diseases.

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A smart and straightforward route has been developed for the green synthesis of novel 1,2,3-triazolyl pyrazoline-/indazolylcarbothioamide hybrids from easily accessible starting materials for the first time via one-pot sequential four component reaction under solvent-free grinding protocol at room temper-ature. Notably, this protocol is meritorious in the sense that it is inexpensive, expeditious, devoid of tedious separation methods, environmentally benign and it involves mild reaction conditions affording good to excellent yields (84-97%) of the products.

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