title: Design, synthesis & evaluation of condensed 2H-4-arylaminopyrimidines as novel antifungal agents.
abstract: A small, focussed library of condensed 2H-4-arylaminopyrimidines, with 3-diversity points, based on an initial design by molecular docking study of this scaffold at the active site of the fungal enzyme of cytochrome P450 family, lanosterol 14α-demethylase (CYP51) was synthesized through a one-pot green chemical synthetic protocol. The screening of the synthesised compounds for antifungal activity against Candida albicans, Aspergillus fumigatus &Aspergillus niger revealed activity in many of the compounds as comparable to that of fluconazole. Based on the antifungal activity and physicochemical property data of these derivatives, a meaningful SAR has been proposed.
authors.affiliation: Department of Pharmaceutical Chemistry, Sinhgad Institute of Pharmaceutical Sciences, Lonavala, Pune, 410401 Maharashtra, India. Electronic address: drkishorsjain@gmail.com.
authors.forename: Kishor S
authors.initials: KS
authors.lastname: Jain
authors.affiliation: Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Mumbai, 400098 Maharashtra, India.
authors.forename: Vijay M
authors.initials: VM
authors.lastname: Khedkar
authors.affiliation: Department of Pharmaceutical Chemistry, Sinhgad Institute of Pharmaceutical Sciences, Lonavala, Pune, 410401 Maharashtra, India.
authors.forename: Nikhilesh
authors.initials: N
authors.lastname: Arya
authors.affiliation: Department of Pharmaceutical Chemistry, RJSPM's College of Pharmacy, Moshi-Alandi Road, Pune, 412105 Maharashtra, India.
authors.forename: Prasad V
authors.initials: PV
authors.lastname: Rane
authors.affiliation: Department of Pharmaceutical Chemistry, Vivekanand Education Society's College of Pharmacy, Chembur, Mumbai, 400074 Maharashtra, India.
authors.forename: Pratip K
authors.initials: PK
authors.lastname: Chaskar
authors.affiliation: Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Mumbai, 400098 Maharashtra, India.
authors.forename: Evans C
authors.initials: EC
authors.lastname: Coutinho
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D001232:Aspergillus fumigatus / Q000187:drug effects*; D001234:Aspergillus niger / Q000187:drug effects*; D002176:Candida albicans / Q000187:drug effects*; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D015394:Molecular Structure; D011743:Pyrimidines / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents; D011743:Pyrimidines
keywords: Antifungal activity; Condensed pyrimidines; Docking; Lanosterol 14-α-demethylase; MWI; SAR