Available online www.jocpr.com Journal of Chemical and Pharmaceutical Research, 2015, 7(2): 990-1004 Research Article ISSN : 0975-7384 CODEN(USA) : JCPRC5 990 Synthesis, molecular docking and cytotoxic study of 7-methoxy-2-(4-fluorophenyl)-1-benzofuran-5-carbaldehyde Ravindra Jagtap a and Ramesh S. Yamgar b a Shri Jagdish Prasad Jhabarmal Tibrewala University, Rajasthan b P. G. and Research centre, Ismail Yusuf Arts, Science and Commerce College, Jogeshwari (E), Mumbai _____________________________________________________________________________________________ ABSTRACT The 7-methoxy-2-(4-fluorophenyl)-1-benzofuran-5-carbaldehyde was synthesized by known literature method (Wittig reaction approach) from vanillin. To deduce the anticancer and antibacterial activity of the 7-methoxy-2-(4- fluorophenyl)-1-benzofuran-5-carbaldehyde, it is docked with different biomarkers of cancer cell and bacteria. Grid was generated for each oncoproteins by specifying the active site amino acids. The binding model of best scoring analogue with each protein was assessed from their G-scores and disclosed by docking analysis using the XP visualizer tool. An analysis of the receptor-ligand interaction studies revealed that 7-methoxy-2-(4-fluorophenyl)-1- benzofuran-5-carbaldehyde is most active against 3LAU and 1VOM biomarkers and have the features to prove themselves as anticancer drugs. It shows strong cytotoxicity against human lung (A-459) and breast (MCF-07) cell lines. Keywords: Benzofurans, Molecular docking, Anticancer, 1VOM, 3LAU, Wittig reaction. _____________________________________________________________________________________________ INTRODUCTION Molecular modelling can accelerate and guide to the chemist or scientist for drug design and contribute to the understanding of the biochemical functions of gene products. These molecular modelling techniques used for the study of organic/inorganic/bio molecules use theoretical and computationally based methods to model or mimic the behavior of molecule/s and have been widely applied for understanding and predicting the behavior of molecular systems [1]. Molecular modelling has become an essential part of contemporary drug discovery processes of new molecules. A traditional approach for drug discovery of molecules relies on step-wise synthesis and screening of large numbers of compounds to optimize activity profiles of molecule which is to act as drug; this is extremely time consuming and costly method takes decades of years. The cost of these processes has increased significantly in recent years [2], and it takes over a decade for a very small fraction of compounds to pass the drug discovery pipeline from initial screening hits or leads, chemical optimization, and clinical trials before launching into the market as drug. The approaches and methodologies used in drug design have changed over time, exploiting and driving new technological advances to solve the varied bottlenecks found along the way. There are several programs used for docking, including DOCK-6, FlexX, GLIDE, GOLD, FRED, and SURFLEX has been assessed and these programs proved to generate reliable poses in numerous docking studies. Until 1990, the major issues were lead discovery and chemical synthesis of drug-like molecules; the emergence of combinatorial chemistry,[4] gene technology, and high-throughput tests [5,6] has shifted the focus, and poor absorption, distribution, metabolism, and excretion (ADME) properties of new drugs captured more attention [7]. Protein docking is a computational problem to predict the binding of a protein with potential interacting partners. The docking problem can be defined as: Given the atomic coordinates of two molecules, predict their correct bound