Abstract

SYNTHESIS, CHARACTERIZATION, BIOLOGICAL ACTIVITIES AND DOCKING STUDIES OF SOME NOVEL PYRIMIDINE DERIVATIVES

Kalpana Devi*, Afroos Sahana and Sangita Biswas

ABSTRACT

Pyrimidine derivatives have played an important role in medicinal chemistry. They are reported to possess a broad spectrum of biological activities such as antimicrobial, antiinflammatory, anthelmintic etc. In the present study an attempt has been made to synthesize some novel pyrimidine derivatives and perform in-silico studies and further evaluate for their anti-inflammatory, antioxidant, antibacterial and anthelmintic studies. To achieve the target compounds, synthetic pathway started by reacting 2- hydroxybenzaldehyde with 4-aminoacetophenone. The obtained 1-(4-((2- (hydroxybenzylidene) amino) phenyl) ethanone (3) was made to react with substituted aromatic aldehydes to get chalcone derivatives 4(A-C). Chalcone derivatives were further reacted with urea and thiourea which resulted in the formation of pyrimidine derivatives (PU1-3, hydroxyl) and (PT1-3, mercapto) respectively. The structures of the compounds were characterized by IR, 1HNMR, 13CNMR, Mass and CHN analysis. In order to predict the probability of biological activities, molecular docking studies were performed on all the synthesized compounds. All the synthesized pyrimidine derivatives were screened for in-vitro anti-inflammatory, anti-oxidant, antibacterial and anthelmintic activity. The anti-inflammatory activity was carried by BSA method, anti-oxidant activity by DPPH method and estimation of enzymatic antioxidants on goat liver slices, antibacterial activity by agar diffusion method and anthelmintic activity on Indian earhworms. All the compounds showed moderate to good anti-inflammatory, anti-oxidant, antibacterial and anthelmintic activities which are in correlation with the obtained docking scores. All the compounds had appropriate ADMET values which suggest that these derivatives are likely to have drug like property.

Keywords: Chalcone, Pyrimidine, Anti-inflammatory, Anti-oxidant, Antibacterial, Anthelmintic, Molecular docking, ADMET.