Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives

• Main Authors: P. Sagar Vijay Kumar, L. Suresh, G.V.P. Chandramouli
• Format: Article
• Language: English
• Published: Elsevier 2017-03-01
• Series: Journal of Saudi Chemical Society
• Subjects: Multi-component reaction; Ionic liquid; Molecular docking; ADMET properties
• Online Access: http://www.sciencedirect.com/science/article/pii/S1319610315000976
• ISSN: 1319-6103

A series of novel chromeno-pyrazolo[1,2-b]phthalazine-6,9,14(7H)-trione derivatives (4a–k) were designed and prepared using a reusable and efficient catalyst ionic liquid [Bmim]BF4 via one-pot multi-component reaction. Their bioactivity was evaluated against Aspergillus niger and Candida albicans in vitro. Compound 4f was found to be the most effective compared to all other synthesised compounds. To validate experimental biological data obtained, molecular docking study was carried out. It was observed that compound 4f showed stronger binding interactions with secreted aspartic proteinase (SAP) of C. albicans (1EAG). Further, primary optimisation of drug-like properties was studied through in silico predictions by using ADMET predictor FAFdrug2 and OSIRIS property explorer.