No abstract

No abstract

No abstract

The N‐phenylbenzo[g]indazole derivatives, 3‐(4‐chlorophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4CLPBIC), 3‐(4‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4BRPBIC), and 3‐(3‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (3BRPBIC), were synthesized by the one‐pot green amalgamation of solvent‐free granulating methodology procedure at room temperature. The synthesized crystals were characterized by single‐crystal X‐ray diffraction (SC‐XRD), FT‐IR, FT‐Raman, NMR, and UV–Vis techniques. The molecular geometries from XRD experimental values of synthesized compounds 4CLPBIC, 4BRPBIC, and 3BRPBIC in the ground state are compared theoretically by applying the density functional theory (DFT), a method with the B3LYP/6‐311G(d,p) basis set using Gaussian 09 software. The vibrational assignments of the synthesized compounds were studied based on potential energy distribution (PED) by the VEDA4 program. The scaled DFT/B3LYP/6‐311G(d,p) results show the best agreement with the experimental values. Computational 1H and 13C NMR were acquired by utilizing gauge‐independent atomic orbital (GIAO) procedure, and chemical shift results are in good agreement with the experimental values. A web‐based theoretical investigation was performed to understand the drug‐likeness and ADMET properties of the compounds. Molecular docking studies were carried out against bacterial cholesterol inhibitor block and inhibitor of lanosterol‐14α‐demethylase CYP51 used in the treatment of topical and systemic mycoses in fungal to understand the inhibitory activity of synthesized compounds. The synthesized molecules were also tested for antibacterial and antifungal activities.

A green and efficient synthesis of bioactive 1,2,3‐triazolyl‐pyridine/cyanopyridine hybrids has been achieved from easily accessible starting materials via one‐pot sequential multicomponent reaction under grinding strategy at room temperature in good to excellent yields. All the synthesized hybrids were evaluated for their antimicrobial activities against three human bacterial pathogens viz. Staphylococcus aureus, Salmonella typhi and Escherichia coli. The 1,2,3‐triazolyl cyanopyridine hybrids with 4‐chlorophenyl (5 c) and 2‐methylphenyl (5 e) substituents and the thiophenyl substituted 1,2,3‐triazolyl pyridine hybrid (5 s) showed remarkable activity better than tetracycline (standard drug). Also the selected compounds were screened for their antioxidant activity in the assay by 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) method.