QSAR study of 3-phenyl-5-acyloxymethyl-2H,5H-furan-2-ones as antifungal agents: the dominant role of electronic parameter.
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.
Vasanthanathan
Poongavanam
P
Faculty of Pharmacy, Babu Banarasi Das National Institute of Technology and Management, Lucknow, India.
Lakshmi
Manickavasagam
M
Arockia Babu
Marianesan
M
Gupta
Arun Kumar
AK
Kaskhedikar
Sathish Gopalrao
SG
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
D000935:Antifungal Agents; D005663:Furans