A series of 2‐mercapto benzothiazole linked with triazoles (3 a‐u) were designed based on our previous experimental evaluation of benzothiazole allied oxadiazoles and synthesized in two step starting from the 2‐mercaptan precursor. The structure of the benzothiazoles were confirmed by infrared (IR), nuclear magnetic resonance (NMR) and mass (LC–MS) spectral data. The insilico binding mode interpretations in both COX‐1/COX‐2 was investigated, their probable binding energies were predicted and ADMET properties were calculated. The molecular level interactions of the designed library indicated, the aryl ring united with triazole was occupying as mefenamic acid in COX‐2 active site. All the benzothiazoles 3 a‐u were evaluated for their COX inhibitory activities as per the standard protocol reported elsewhere. 2‐(((1‐(2‐chlorobenzyl)‐1H‐1,2,3‐triazol‐4‐yl)methyl)thio)benzo[d]thiazole 3 i, 4‐((4‐((benzo[d]thiazol‐2‐ylthio)methyl)‐1H‐1,2,3‐triazol‐1‐yl)methyl)benzoic acid 3 t and 4‐((4‐((benzo[d]thiazol‐2‐ylthio)methyl)‐1H‐1,2,3‐triazol‐1‐yl)methyl)benzamide 3 u based benzthiazoles showed the most significant COX‐2 inhibitory activity with an IC50 of 4.1, 4.3 and 5.4 μM respectively. The time dependant increase in inhibition of inflammation of above COX‐2 inhibitors in invivo anti‐inflammatory evaluation was noticed. Additionally, 2‐(((1‐(3‐fluorobenzyl)‐1H‐1,2,3‐triazol‐4‐yl)methyl)thio)benzo[d]thiazole 3 g expressed the significant DPPH scavenging activity with 80.45 percent inhibition at 100 μM and an IC50 of 27.8 μM. Furthermore, the 50 ns molecular dynamic simulations of 2‐(((1‐(2‐chlorobenzyl)‐1H‐1,2,3‐triazol‐4‐yl)methyl)thio)benzo[d]thiazole 3 i to interpret the constant residue interactions might liable for the COX selectivity was presented. Later, they also have been tested for cancer lines at NCI and obtained data were provided.
A series of C-7 substituted-2-morpholino-N-(pyridin-2-ylmethyl)quinazolin-4-amine have been synthesized and biochemical assay was examined against α-glucosidase function inhibition activity. A structure activity and structure property relationship study was experimented to surface the new hit compound. This study led to the identification of C-7substituted quinazolines with minimum inhibitory concentrations (MICs) in the preffered micromolar range in addition with interesting physicochemical properties. Biological evaluation yielded eight analogs which rose with significant α-glucosidase inhibition potency (IC50 values < 2 μM, where reference compound (Acarbose) potency value is IC50 = 0.586 uM) and could be promising candidates for further lead optimization.
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