ISSN 2321-807X 1005 | Page January 04, 2014 Ligand based Virtual Screening and Pharmacophore Studies of Aminobisphosphonate for FPPS Inhibitors as Anticancer Targets Mourad MESMOUDI, Ismail DAOUD and Said GHALEM Laboratory of Naturals Products and Bio actives-LASNABIO. Department of Chemistry, Faculty of Sciences, Aboubakr Belkaid University -Tlemcen- Algeria zakimodeling@yahoo.com Laboratory of Naturals Products and Bio actives-LASNABIO. Department of Chemistry, Faculty of Sciences, Aboubakr Belkaid University -Tlemcen- Algeria daoud.ismail@yahoo.fr Laboratory of Naturals Products and Bio actives-LASNABIO. Department of Chemistry, Faculty of Sciences, Aboubakr Belkaid University -Tlemcen- Algeria s_ghalem2002@yahoo.fr ABSTRACT Bisphosphonates (BPs) are the most widely used and effective treatment for osteoporosis and Paget's disease. Non- nitrogen containing BPs (non-N-BPs), namely etidronate, clodronate, tiludronate, as well as nitrogen-containing BPs (N- BPs), namely pamidronate, alendronate, ibandronate, risedronate, zoledronate and minodronate have been launched on the market to date. N-BPs act by inhibiting the enzyme farnesyl pyrophosphate synthase (FPPS), and several crystal structures of complexes between FPPS and N-BPs have been revealed. Understanding the physical basis of the binding between protein and small molecules is an important goal in both medicinal chemistry and structural biology.In this study, we predicted the binding pocket of FPPS and also validated it by both blind and normal docking using a known functional inhibitor. Using structure-based high-throughput virtual screening, we identified ten lead drug-like molecules against FPPS and analyzed its pharmacokinetic properties to identify the potential inhibitors as antitumorals agents. Indexing terms/Keywords zinc database; virtual screening; FPPS; N-BPs; pharmacophore; ADME-tox. Academic Discipline And Sub-Disciplines Chemistry SUBJECT CLASSIFICATION Chemical subject Classification; Virtual drug design TYPE (METHOD/APPROACH) Molecular modeling Council for Innovative Research Peer Review Research Publishing System Journal: Journal of Advances in Chemistry Vol. 6, No. 2 editor@cirworld.com www.cirworld.com , member.cirworld.com