IN-SILICO PREDICTION AND DOCKING STUDIES OF NOVEL SYNTHESIZED BENZOFURAN DERIVATIVES AS ANTI-CANCER ACTIVITY

Abstract

Amendment on the benzofuran moiety has resulted a various types of derivatives with various biological activities including anticancer and antibacterial activity. With the findings of identifying new anticancer agent an investigation has been done to hybridize various heterocyclic moieties.   In this research article I have discussed the molecular docking study of our prepared benzofuran derivatives. Ten novel benzofuran derivatives were subjected to in-silico molecular docking studies to determine the affinity of novel benzofuran derivatives for anticancer targets. The Molecular docking study  is the study of how two or more molecular structure (Example- drugs, enzymes and proteins) collaborate with each other. Mainly ten types of benzofuran derivatives (M5a-M5j) were synthesized from (7-chlorobenzofuran-3-yl)hydrazine with substituted benzaldehyde in the presence of sodium acetate at 70⁰C at reflux for docking studies. In drug discovery, docking is the genuine pathway for the molecular interaction of compounds. For the study of molecular docking we have used numerous software’s such as molinspiration cheminformatics , swiss target prediction, Chem draw 3D.16.0, PyMOL , Discovery studio, rcsb PDB ,SwissADME  and Auto dock vina 1.5.7. By the use of these software’s we have estimated the result of our synthesized compounds in the form of binding energy. Novel molecules were privileged on the base of lowest binding energy (-6.9 to -10.4 Calorie/mol) All the novel synthetic derivatives (M5a-M5j) has shown a best negative energy. On the basis of our studies we have concluded that all these prepared compound may be important Pharmacophore against anti-cancer activity.