title: QSAR study of 3-phenyl-5-acyloxymethyl-2H,5H-furan-2-ones as antifungal agents: the dominant role of electronic parameter.
abstract: To explore physicochemical properties of 3-phenyl-5-acyloxymethyl-2H,5H-furan-2-ones derivatives responsible for their antifungal activity, a quantitative structure activity relationship, Hansch approach was applied on sixteen compounds of above mentioned derivatives. Various physicochemical descriptors and reported minimum inhibitory concentration values of different fungal organisms were used as independent variables and dependent variable respectively. The best models for twelve different fungal organisms were first validated by leave-one-out cross validation procedure. Further, bootstrapping method was adopted to assess the robustness of the models. It was revealed that electronic parameters were found to have overall significant correlation with antifungal activity and these studies provide an insight to design new molecules.
authors.affiliation: Faculty of Pharmacy, Babu Banarasi Das National Institute of Technology and Management, Lucknow, India.
authors.forename: Poongavanam
authors.initials: P
authors.lastname: Vasanthanathan
authors.forename: Manickavasagam
authors.initials: M
authors.lastname: Lakshmi
authors.forename: Marianesan
authors.initials: M
authors.lastname: Arockia Babu
authors.forename: Arun Kumar
authors.initials: AK
authors.lastname: Gupta
authors.forename: Sathish Gopalrao
authors.initials: SG
authors.lastname: Kaskhedikar
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry / Q000494:pharmacology*; D004581:Electronics; D005658:Fungi / Q000145:classification / Q000187:drug effects*; D005663:Furans / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
chemical_list: D000935:Antifungal Agents; D005663:Furans