MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners

Organic & Biomolecular Chemistry
Matheus P Freitas

Abstract

A QSAR method based on MIA (multivariate image analysis) descriptors is applied to a series of 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners, compounds with anti-HIV-1 activity. Two models were built in order to appraise the modelling capability when different drawing programs are used to create the set of molecules. Both models showed good predictive ability, with cross-validated Q2 of 0.712 and 0.624, and Q2 for an external validation set of 0.823 and 0.747. An ADME evaluation, by calculating the topological polar surface area (TPSA) and parameters derived from the rule of five, was also performed to proposed compounds in order to suggest absorption profiles for potential new drugs.

Citations

Mar 14, 2008·Pest Management Science·Michelle Bitencourt, Matheus P Freitas
Jul 9, 2013·Journal of Microbiological Methods·Cleiton A Nunes, Matheus P Freitas
Oct 18, 2011·Journal of Enzyme Inhibition and Medicinal Chemistry·Mohsen ShahlaeiAlireza Pourhossein
Aug 9, 2015·International Journal of Biological Macromolecules·Amir KianiMohsen Shahlaei
Oct 19, 2006·Virology·Rajeshwar P Verma, Corwin Hansch
Nov 30, 2007·European Journal of Medicinal Chemistry·João E AntunesRoberto Rittner
Jun 8, 2012·Archiv der Pharmazie·Michelle BitencourtRoberto Rittner
Sep 22, 2007·ChemMedChem·Corwin Hansch, Rajeshwar P Verma
Oct 27, 2018·Revista brasileira de enfermagem·Talita Rodrigues NicacioAna Paula Rigon Francischetti Garcia
Jun 30, 2015·Journal of Computational Chemistry·Stephen J Barigye, Matheus P Freitas
Sep 4, 2019·Journal of Biomolecular Structure & Dynamics·Maya S Nair, Aishwarya Shukla
Jul 21, 2021·SAR and QSAR in Environmental Research·I V Pereira, M P de Freitas

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