2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase

Fungi play a predominant role in microbial infections with serious health risk to immunocompromised individuals, including AIDS, cancer, diabetics, newborns and elderly patients. Fungi specific riboflavin metabolism involves lumazine synthase catalyzed synthesis of 6,7-dimethyl-8-D-ribityl lumazine...

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Detalles Bibliográficos
Autores principales:	Bhatia, Manish S., Pakhare, Krishna D., Choudhari, Prafulla B., Kokare, Chandrakant R.
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2010
Materias:	Farmacia Farmacología 2 D QSAR; docking; lumazine synthase Inmunología
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/7919 http://www.latamjpharm.org/resumenes/29/3/LAJOP_29_3_1_6.pdf
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-7919
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Farmacia Farmacología 2 D QSAR; docking; lumazine synthase Inmunología
spellingShingle	Farmacia Farmacología 2 D QSAR; docking; lumazine synthase Inmunología Bhatia, Manish S. Pakhare, Krishna D. Choudhari, Prafulla B. Kokare, Chandrakant R. 2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
topic_facet	Farmacia Farmacología 2 D QSAR; docking; lumazine synthase Inmunología
description	Fungi play a predominant role in microbial infections with serious health risk to immunocompromised individuals, including AIDS, cancer, diabetics, newborns and elderly patients. Fungi specific riboflavin metabolism involves lumazine synthase catalyzed synthesis of 6,7-dimethyl-8-D-ribityl lumazine which is converted to riboflavin by a riboflavin synthase. Therefore lumazine synthase has been targeted for design of newer antifungal agents. 32 novel N-substituted aryl amine derivatives have been designed, synthesized, characterized and screened as antifungals. Molecular modelling and docking studies with fungal lumazine synthase using the 32 inhibitors have elucidated unique binding areas within the active site of the enzyme. Amongst the selected 2-D QSAR descriptors, chiV3Cluster and Most +ve Potential show positive correlation with antifungal activity while XX Polarizability, XY Polarizability, Heat of Formation and Quadruple 3 show negative correlation with antifungal activity.
format	Articulo Articulo
author	Bhatia, Manish S. Pakhare, Krishna D. Choudhari, Prafulla B. Kokare, Chandrakant R.
author_facet	Bhatia, Manish S. Pakhare, Krishna D. Choudhari, Prafulla B. Kokare, Chandrakant R.
author_sort	Bhatia, Manish S.
title	2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
title_short	2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
title_full	2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
title_fullStr	2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
title_full_unstemmed	2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
title_sort	2 d qsar and docking of novel n-substitutedaryl amine derivatives as potential inhibitors of lumazine synthase
publishDate	2010
url	http://sedici.unlp.edu.ar/handle/10915/7919 http://www.latamjpharm.org/resumenes/29/3/LAJOP_29_3_1_6.pdf
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2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase

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