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

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...

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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

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record_format	Article
spelling	doaj-b43853ca8a8d41629fc9df28fbea76682020-11-24T21:26:02ZengElsevierJournal of Saudi Chemical Society1319-61032017-03-0121330631410.1016/j.jscs.2015.08.001Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivativesP. Sagar Vijay KumarL. SureshG.V.P. ChandramouliA 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.http://www.sciencedirect.com/science/article/pii/S1319610315000976Multi-component reactionIonic liquidMolecular dockingADMET properties
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	P. Sagar Vijay Kumar L. Suresh G.V.P. Chandramouli
spellingShingle	P. Sagar Vijay Kumar L. Suresh G.V.P. Chandramouli Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives Journal of Saudi Chemical Society Multi-component reaction Ionic liquid Molecular docking ADMET properties
author_facet	P. Sagar Vijay Kumar L. Suresh G.V.P. Chandramouli
author_sort	P. Sagar Vijay Kumar
title	Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
title_short	Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
title_full	Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
title_fullStr	Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
title_full_unstemmed	Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
title_sort	ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico admet properties of novel fused chromeno-pyrazolo-phthalazine derivatives
publisher	Elsevier
series	Journal of Saudi Chemical Society
issn	1319-6103
publishDate	2017-03-01
description	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.
topic	Multi-component reaction Ionic liquid Molecular docking ADMET properties
url	http://www.sciencedirect.com/science/article/pii/S1319610315000976
work_keys_str_mv	AT psagarvijaykumar ionicliquidcatalysedmulticomponentsynthesisantifungalactivitydockingstudiesandinsilicoadmetpropertiesofnovelfusedchromenopyrazolophthalazinederivatives AT lsuresh ionicliquidcatalysedmulticomponentsynthesisantifungalactivitydockingstudiesandinsilicoadmetpropertiesofnovelfusedchromenopyrazolophthalazinederivatives AT gvpchandramouli ionicliquidcatalysedmulticomponentsynthesisantifungalactivitydockingstudiesandinsilicoadmetpropertiesofnovelfusedchromenopyrazolophthalazinederivatives
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Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives

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