부산대학교 도서관

To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.ejmech.2009.02.031 Byline: Kiran Boppana (a)(b), P.K. Dubey (b), Sarma A.R.P. Jagarlapudi (a), S. Vadivelan (a), G. Rambabu (a) Abstract: Monoamine Oxidase B interaction with known ligands was investigated using combined pharmacophore and structure based modeling approach. The docking results suggested that the pharmacophore and docking models are in good agreement and are used to identify the selective MAO-B inhibitors. The best model, Hypo2 consists of three pharmacophore features, i.e., one hydrogen bond acceptor, one hydrogen bond donor and one ring aromatic. The Hypo2 model was used to screen an in-house database of 80,000 molecules and have resulted in 5500 compounds. Docking studies were performed, subsequently, on the cluster representatives of 530 hits from 5500 compounds. Based on the structural novelty and selectivity index, we have suggested 15 selective MAO-B inhibitors for further synthesis and pharmacological screening. Author Affiliation: (a) GVK Biosciences Pvt. Ltd., S-1, Phase-1, T.I.E., Balanagar, Hyderabad 500 037, Andhra Pradesh, India (b) Department of Chemistry, J.N.T. University, Kukatpally, Hyderbad 500 085, Andhra Pradesh, India Article History: Received 31 December 2008; Revised 23 February 2009; Accepted 27 February 2009