title: QSAR studies on peptide alpha-ketoamides and alpha-ketohydroxamate derivatives as calpain I inhibitors.
abstract: Quantitative Structure Activity Relationship (QSAR) studies were conducted on 34 peptide alpha-ketoamide and alpha-ketohydroxamate derivatives of Calpain I using multiple linear regression (MLR) procedure. The activity contributions of these compounds were determined from regression equation and the validation procedures that analyze the predictive ability of QSAR models were described. Among forty six descriptors that were considered in generating the QSAR model, three descriptors such as LogP, Heat of formation and HOMO resulted in a statistically significant model with 0.877 r(2) and 0.937 q(2) respectively. The inter-correlation between descriptors was 0.42. The proposed QSAR model indicates an increase in logP value increases hydrophobicity in order to achieve cellular permeability and an increase in heat of formation as well as decrease in HOMO energy favors better binding and activity towards development of potent calpain I inhibitors.
authors.affiliation: Molecular Genetics Division, Department of Human Genetics, Andhra University, Visakhapatnam, India.
authors.forename: Jesse S
authors.initials: JS
authors.lastname: Dondapati
authors.forename: Sudhakar
authors.initials: S
authors.lastname: Godi
authors.forename: Ajay P
authors.initials: AP
authors.lastname: Babu
mesh_terms: D000577:Amides / Q000737:chemistry* / Q000494:pharmacology*; D006023:Glycoproteins / Q000737:chemistry* / Q000494:pharmacology*; D006877:Hydroxamic Acids / Q000737:chemistry* / Q000494:pharmacology*; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000577:Amides; D006023:Glycoproteins; D006877:Hydroxamic Acids; D010455:Peptides; C039304:calpain inhibitors