MOLECULAR DOCKING, PHARMACOPHORE MODELLING AND 3D QSAR ANALYSIS OF NOVEL CHALCONE DERIVATIVES

Chalcone based structures have many interesting biological properties like anti-malarial, anticancer, antiviral, antibacterial, antifungal, anti-hyperglycaemic and photo-cytotoxicity activities. In this study, the novel chalcone derivatives (1a-1l) have been synthesized and investigated for antimicrobial activities. The MIC results of antimicrobial activities reveal that one of the chalcone derivative (2-Br- and 4-OCH₃– group) against specific bacteria are quite significant. 3D QSAR, three dimensional quantitative structure activity is one of the most powerful technique which involves the quantitative relationship between the biological activity of a set of compounds and their three dimensional structural properties, using statistical correlation methods. Pharmacophore modelling and molecular docking play an important role in drug design. To elucidate the relationship between structures and its activity, field-based 3D QSAR analysis has been carried out of novel chalcone derivatives. Structural properties such as electrostatic, hydrophobic, aromatic, and hydrogen-bond donor and acceptor have been worked out for novel chalcone derivatives. To investigate the influence of drugstore, chalcone derivatives (1a-1l) have docked with receptor 2IOK and results displayed the highest Gscore of ligand 1f (3-OCH₂C₆H₅-4-OCH₃– group).