Molecular Docking Studies of novel Quinazoline-2-imine derivatives as Potential Anti-inflammatory Agents Against TGF Beta Receptor Type 1
Triveni Singirisetty1*, Naresh Babu Chilamakuru1, Vijayajyothi Mallela1, Kona Prathyusha2
1Department of Pharmaceutical Chemistry, Raghavendra Institute of Pharmaceutical Education and Research (RIPER), Ananthapuramu-515721, Andhra Pradesh, India.
2Department of Pharmaceutical Quality Assurance, Manipal College of Pharmaceutical Sciences, Manipal, Karnataka, India.
Quinazoline hetero cyclic compounds found to possess various pharmacological activities like anti-cancer, anti-inflammation, anti-bacterial, analgesia, anti-virus, anti-cytotoxin, anti-spasm, anti-tuberculosis, anti-oxidation, anti-malarial, anti-hypertension, anti-obesity, anti-psychotic, anti-diabetes, etc. In this study, few novel quinazolinone-2-imines were prepared from substituted chalcones. These chalcones were prepared by condensation of cyclohexanone with various substituted aromatic aldehydes (Claisen-Schmidt condensation reaction-CSCR). Quinazolinone-2-imines were characterized by its melting point, Fourier transform infrared spectroscopy (FTIR), Nuclear magnetic resonance (1HNMR) and mass spectroscopy and CHNO analysis. These molecules screened for in-vitro anti-inflammatory activity by the gelatin zymography technique, the results obtained for inflammation were well supported by molecular properties, pharmacological and docking score by in-silico methods like Prediction of Activity Spectra for Substances (PASS), Molinspiration and docking studies against TGF beta receptor type 1respectively. The in-silico methods are more helpful in drug discovery and development. Based on all these results, the synthesized newer quinazolinone-2-imines were proven for their potent anti-inflammatory activity.
Keywords: Quinazoline-2-imine, Chalcones, Anti-inflammatory activity, Molecular docking.