title: Investigation of structure-activity relationship on 17-spirolactone derivatives: the electronic-topological approach.
abstract: Sixty steroid homologues belonging to a series of 17-spirolactone derivatives such as aldosterone antagonists were investigated by electronic-topological method (ETM). Activity features Ph1-Ph3 that also are called pharmacophores were revealed. The pharmacophore Ph1 consists of two oxygen atoms and four carbon atoms. The mineralocorticoid activity appeared to be affected by the distance between the two oxygen atoms. Features AP1-AP3 that are characteristic of inactive compounds (or anti-pharmacophores) were also revealed. Comparative analysis of molecules that include either pharmacophores or anti-pharmacophores was carried out.
authors.affiliation: Department of Chemistry, Kocaeli University, Izmit, Turkey. fkandemirli@yahoo.com
authors.forename: Fatma
authors.initials: F
authors.lastname: Kandemirli
authors.forename: Nesrin
authors.initials: N
authors.lastname: Tokay
authors.forename: Nataly M
authors.initials: NM
authors.lastname: Shvets
authors.forename: Anatoly S
authors.initials: AS
authors.lastname: Dimoglo
mesh_terms: D000818:Animals; D004583:Electrons; D000451:Mineralocorticoid Receptor Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011188:Potassium / Q000652:urine; D051381:Rats; D012964:Sodium / Q000652:urine; D013148:Spironolactone / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000451:Mineralocorticoid Receptor Antagonists; D013148:Spironolactone; D012964:Sodium; D011188:Potassium