title: In silico approach to find chymase inhibitors among biogenic compounds.
abstract: Inhibitors of chymase appear to be interesting compounds to develop drugs for the treatment of cardiovascular diseases. We used a computational approach to screen molecules from ZINC Biogenic Compounds database and to investigate their interactions with the enzyme, in order to predict their binding energy with respect to known ligands and to evaluate their selectivity.
  
  
  
  Some screened compounds have a predicted binding energy comparable or even better with respect to that of known chymase inhibitors, and they interact with chymase key amino acids responsible for substrate selectivity. Moreover, these compounds appear to be more selective for chymase than to other serine proteases.
  
  
  
  These compounds are promising for the development of a new class of drugs for cardiovascular diseases. [Formula: see text] Pharmacophore model obtained for human chymase (PDB ID: 1T31).
authors.affiliation: Jacob School of Biotechnology & Bioengineering, Sam Higginbottom Institute of Agriculture, Technology & Sciences, Allahabad 211007, India.|Istituto di Scienze dell'Alimentazione - CNR, via Roma 64, 83100 Avellino, Italy.
authors.forename: Amit
authors.initials: A
authors.lastname: Dubey
authors.affiliation: Istituto di Scienze dell'Alimentazione - CNR, via Roma 64, 83100 Avellino, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Facchiano
authors.affiliation: Jacob School of Biotechnology & Bioengineering, Sam Higginbottom Institute of Agriculture, Technology & Sciences, Allahabad 211007, India.
authors.forename: Pramod W
authors.initials: PW
authors.lastname: Ramteke
authors.affiliation: Istituto di Scienze dell'Alimentazione - CNR, via Roma 64, 83100 Avellino, Italy.|Dipartimento di Chimica e Biologia 'A. Zambelli', Università degli Studi di Salerno, Via Giovanni Paolo II 132, 84084 Fisciano SA, Italy.
authors.forename: Anna
authors.initials: A
authors.lastname: Marabotti
mesh_terms: D002318:Cardiovascular Diseases / Q000188:drug therapy; D053818:Chymases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D015842:Serine Proteinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D015842:Serine Proteinase Inhibitors; D053818:Chymases
keywords: biogenic compounds; cardiovascular diseases; chymase inhibitor; docking; pharmacophore