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In search of new active molecules, a small focused library of tetrazoloquinoline-based 1,2,3-triazoles has been efficiently prepared via click chemistry approach. Several derivatives were found to be exhibiting promising antimicrobial and antioxidant activity characterized by their lower minimum inhibitory concentration values. All the synthesized compounds exhibited excellent antibacterial activity against Gram negative bacteria E. coli and F. devorans and antifungal activity against C. albicans and A. niger. Further, these compounds were tested for their antitubercular activity against dormant MTB H37Ra and dormant M. bovis BCG using XRMA assay protocol and showed no significant activity. Also, the synthesized compounds were found to have potential antioxidant activity with IC50 range = 12.48–50.20 μg/mL. Furthermore, to rationalize the observed biological activity data, the molecular docking study also been carried out against the active site of fungal C. albicans enzyme P450 cytochrome lanosterol 14α-demethylase, which revealed a significant correlation between the binding score and biological activity for these compounds. The results of the in vitro and in silico study suggest that the triazole-incorporated tetrazoloquinolines may possess the ideal structural requirements for further development of novel therapeutic agents. [ABSTRACT FROM AUTHOR]

A series of new 1,2,3-triazolyl chalcones were efficiently synthesized and screened for in vitro antifungal activity against five different fungal strains such as Candida albicans, Fusarium oxysporum, Aspergillus flavus, Aspergillus niger and Cryptococcus neoformans. All the synthesized chalcones displayed potential antifungal activity against most of the tested fungal strains. Especially, compounds 9b, 9c, 9d and 9g are the most active chalcones and displayed excellent MIC values as compared to standard antifungal drug Miconazole. Based on the structural similarity to known triazole inhibitors of sterol 14α-demethylase (CYP51), molecular docking study was performed to gauze the binding affinity of these chalcones and gains an insight into the plausible mechanism of antifungal action. The synthesized chalcones were also evaluated for in vitro antioxidant activity. All compounds exhibited moderate to excellent antioxidant activity, particularly compounds 9e, 9f, 9g and 9h exhibited excellent antioxidant activity in comparison with standard butylated hydroxytoluene (BHT). Furthermore, the synthesized chalcones were analyzed for ADME properties and showed the potential to build up as good oral drug candidates. [ABSTRACT FROM AUTHOR]

In search of new active molecules against Mycobacterium tuberculosis ( MTB ) H37Ra and M. bovis BCG , a small focused library of benzothiazinone based 1,2,3-triazoles has been efficiently prepared via click chemistry approach. Several derivatives were found to be promising inhibitors of MTB and M. bovis BCG characterized by lower MIC values (27.34–29.37 μg/mL). Among all the synthesized compounds, 6c and 6e is the most active compound against MTB and M. bovis BCG . The compounds were further tested for anti-proliferative activity against HeLa, A549 and A431 cell lines using MTT assay and showed no significant cytotoxic activity at the maximum concentration evaluated. Further, the synthesized compounds were found to have potential antioxidant activity with IC 50 range = 14.14–47.11 μg/mL. Furthermore, to rationalize the observed biological activity data, the molecular docking study also been carried out against a potential target MTB DprE1 , which revealed a significant correlation between the binding score and biological activity for these compounds. The results of the in vitro and in silico study suggest that the triazole incorporated benzothiazinone may possess the ideal structural requirements for further development of novel therapeutic agents. [ABSTRACT FROM AUTHOR]