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2-Propargylthiobenzimidazole 1 , 4-bromomethyl coumarins/1-aza-coumarins 2 / 3 and sodium azide have been reacted in one pot under Click chemistry conditions to give exclusively 1,4-disubstituted triazoles 5a – n . Anti-tubercular assays against M. tuberculosis (H 37 Rv) coupled with in silico molecular docking studies indicated that dimethyl substituents 5c and 5d showed promising activity with higher C-score values. [ABSTRACT FROM AUTHOR]

We report herein, first ever synthesis of series of novel differently substituted quinoxalinyl chalcones using Claisen Schmidt condensation, its molecular docking studies, and potential to be good anti-microbial, anti-tubercular and anti-cancer agents. The antimicrobial studies were carried out against Staphylococcus aureus , Escherichia coli and Candida albicans using disc diffusion procedure. The selected chalcones were tested for anti-cancer and cytotoxicity activity against MCF-7 cancer cell line using MTT assay method. All the synthesized compounds were screened for in vitro anti-tubercular screening against MtbH37RV strains by Alamar blue dye method. These results were compared with molecular docking studies carried out on Mycobacterium tuberculosis enzyme enoyl ACP reductase using Surflex-Dock program that is interfaced with Sybyl-X 2.0. SAR analysis for antimicrobial and antitubercular activity has also been proposed. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel coumarin-4-yl-1,3,4-oxadiazolyl-2-mercaptobenzoxazoles 8i-t are reported. • Microwave synthesis resulted shorter reaction times, excellent yields with high purity. • The reported compounds demonstrated high selectivity against COX-2. • All the compounds exhibited strong antioxidant activity. A modest, competent and green synthetic procedure for novel coumarinyl-1,3,4-oxadiazolyl-2-mercaptobenzoxazoles 8i-t has been reported. Analysis of the docked (PDB ID: 5IKR; A-Chain) poses of the compounds illustrated that they adopt identical conformations to the extremely selective COX-2 inhibitor. The biological outcomes as well as computational study suggested that the compounds originated to have elevated resemblance towards COX-2 enzyme than COX-1. The compounds 8i , 8l , 8q , 8r , 8s and 8t emerged as most potent and selective COX-2 inhibitors in contrast with Mefenamic acid. The selectivity index of 8l , 8n and 8r was respectively found to be 33.95, 20.25 and 24.98 which manifested their high selectivity against COX-2. Interestingly, the compounds which were active as COX-2 inhibitors were also active as antioxidant agents. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel quinoline and 1,2,4-triazole appended triazole derivatives were conceived. • Microwave synthesis resulted transitory reaction times, exceptional yields and purity. • The reported compounds proclaimed excellent anti-tubercular activity. • All the compounds exhibited exceptional antifungal activity. Quinolin-3-yl-methyl-1,2,3-triazolyl-1,2,4-triazol-3(4 H)-ones 8j-v were synthesized by click chemistry as an ultimate tactic where [3 + 2] cycloaddition of azides with terminal alkynes has been evolved. Herein, we are inclined to divulge the implication and prevalence of CuSO 4 ·5H 2 O and THF/water promoted [3 + 2] cycloaddition reactions. The foremost supremacy of this method are transitory reaction times, facile workup, excellent yields (88–92%) with exorbitant purity and regioselective single product formation both under conventional and microwave method. Docking studies illustrated strong binding interactions with enzyme InhA-D148G (PDB ID: 4DQU) by means of high C-score values. The anti-tubercular and antifungal screening of synthesized compounds proclaimed promising activity. The in vitro and in silico studies imply that these triazoles appended quinolines may acquire the ideal structural prerequisites for auxiliary expansion of novel therapeutic agents. [ABSTRACT FROM AUTHOR]