Abstract

In this investigation, a novel group of compounds, 2-mercapto-benzofuro-pyrimidine derivatives, were synthesized from 2-hydroxy-5-nitro-1-benzonitrile (1) as the starting material. This was treated with various haloketones to provide the corresponding 1-(3-amino-5-nitro-1-benzofuran-2-yl) ethan-1-one (2a-d), which was then treated with ammonium thiocyanate and acetyl chloride to yield N-[(2-acetyl-5-nitro-1-benzofuran-yl) carbamothioyl]acetamide (3a-d). Further, it was reflux with sodium hydroxide yields 4-methyl/aryl-8-nitro[1] benzofuro[3,2-d]pyrimidine-2-thiol(4a-d). To obtain the appropriate acids, continue stirring compounds (4a d) with chloroacetic acid to obtain [(4-methyl-8-nitro[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid (5a-d). The structures of all the newly synthesized compounds have been established by spectral studies such as Fourier-transform infrared, Proton nuclear magnetic resonance and Mass spectra. Furthermore, all the new compounds were screened antibacterial and antifungal activity against human pathogenic viz. gram +Ve and gram -Ve organisms by agar well diffusion method. In addition, molecular docking was performed for all synthesized compounds using high inhibition organisms selected protein of both genetic and non-genetic algorithm techniques, where result are demonstrate in an excellent docking energy.