Rational design of new antituberculosis agents: receptor-independent four-dimensional quantitative structure-activity relationship analysis of a set of isoniazid derivatives

Journal of Medicinal Chemistry
Kerly F M PasqualotoAnton J Hopfinger

Abstract

A 4D-QSAR analysis was carried out for a set of 37 hydrazides whose minimum inhibitory concentrations against M. tuberculosis var. bovis were evaluated. These ligands are thought to act like isoniazid in mycolic acid biosynthesis. Results indicate that nonpolar groups in the acyl moiety of ligands markedly decrease biological activity. Molecular modifications of the ligand NAD moiety, including nonpolar groups and hydrogen bond donor and acceptor groups, seemingly improve ligand interactions with amino acid residues of the InhA active site.

References

Sep 1, 1993·Microbiological Reviews·K MagnusonJ E Cronan
Jul 10, 1999·Journal of Molecular Biology·M J StewartC Kisker
May 15, 2001·Journal of Computer-aided Molecular Design·R Mannhold, H van de Waterbeemd
Feb 23, 2002·Journal of Molecular Graphics & Modelling·Alexander Golbraikh, Alexander Tropsha

❮ Previous
Next ❯

Citations

Mar 11, 2010·Journal of Computer-aided Molecular Design·Carolina Horta AndradeAnton J Hopfinger
Nov 2, 2005·PLoS Computational Biology·Karthik RamanNagasuma Chandra
Sep 18, 2014·Journal of Chemical Information and Modeling·Adel HamzaKonstantin V Korotkov
Dec 18, 2013·Chemical Biology & Drug Design·Raghu RajVipan Kumar
Apr 26, 2006·Drug Discovery Today·John J Barker
Sep 17, 2013·Journal of Proteomics·Bhavnesh KumarDeepa Bisht
Apr 30, 2010·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Auradee PunkvangPornpan Pungpo
Jul 27, 2010·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carolina H AndradeAnton J Hopfinger
Apr 6, 2005·Journal of Biomolecular Screening·Angeles García-GarcíaRafael Borrás
Jan 26, 2010·Archiv der Pharmazie·João P S FernandesCarlos A Brandt
May 28, 2019·Molecular Informatics·Daniela Rodrigues SilvaElaine Fontes Ferreira da Cunha
Nov 14, 2007·Journal of Computational Chemistry·Humberto González-Díaz, Francisco J Prado-Prado
Apr 4, 2020·Current Pharmaceutical Design·Sana GulMohammad S Mubarak
Apr 3, 2009·Molecular Diversity·Alejandro Speck PlancheEugenio Uriarte
Aug 6, 2016·Molecular Informatics·Kely Medeiros TurraKerly Fernanda Mesquita Pasqualoto
Dec 5, 2008·Journal of Chemical Information and Modeling·Philip PrathipatiThomas H Keller
Jun 3, 2021·International Journal of Molecular Sciences·Andrzej Bak
Sep 28, 2020·Bioorganic & Medicinal Chemistry Letters·Anu RaniVipan Kumar
Feb 13, 2007·Bioorganic & Medicinal Chemistry·Yves L Janin

❮ Previous
Next ❯

Related Concepts

Related Feeds

Antitubercular Agents (ASM)

Antitubercular agents are pharmacologic agents for treatment of tuberculosis. Discover the latest research on antitubercular agents here.

Antifungals

An antifungal, also known as an antimycotic medication, is a pharmaceutical fungicide or fungistatic used to treat and prevent mycosis such as athlete's foot, ringworm, candidiasis, cryptococcal meningitis, and others. Discover the latest research on antifungals here.

Antitubercular Agents

Antitubercular agents are pharmacologic agents for treatment of tuberculosis. Discover the latest research on antitubercular agents here.

Antifungals (ASM)

An antifungal, also known as an antimycotic medication, is a pharmaceutical fungicide or fungistatic used to treat and prevent mycosis such as athlete's foot, ringworm, candidiasis, cryptococcal meningitis, and others. Discover the latest research on antifungals here.