title: A quantitative structure-activity relationship study on Clostridium histolyticum collagenase inhibitors: roles of electrotopological state indices.
abstract: A quantitative structure-activity relationship (QSAR) study has been made on eight different series of Clostridium histolyticum collegenase (ChC) inhibitors. These series are comprised of four different groups of sulfonylated amino acids and their corresponding hydroxamates. In each series, the inhibition potency of the compounds has been found to be significantly correlated with the electrotopological state (E-state) indices of nitrogen and sulfur atoms of the sulfonylated amino group in the molecules, showing the importance of the electronic characterstics of these atoms in controlling the inhibition potency of the compounds.
authors.affiliation: Department of Chemistry, Birla Institute of Technology and Science, Pilani-333031, India. spg@bits-pilani.ac.in
authors.forename: S P
authors.initials: SP
authors.lastname: Gupta
authors.forename: S
authors.initials: S
authors.lastname: Kumaran
mesh_terms: D000409:Alanine / Q000031:analogs & derivatives; D004563:Electrochemistry; D005998:Glycine / Q000031:analogs & derivatives; D006877:Hydroxamic Acids / Q000737:chemistry; D003012:Microbial Collagenase / Q000037:antagonists & inhibitors*; D011480:Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D014633:Valine / Q000031:analogs & derivatives
chemical_list: D006877:Hydroxamic Acids; D011480:Protease Inhibitors; D003012:Microbial Collagenase; D014633:Valine; D000409:Alanine; D005998:Glycine