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Synthesis of 2,5-Diaryl Nonsymmetric Furans C6-Platform Chemicals via Catalytic Conversion of Biomass and the Formal Synthesis of Dantrolene.

Author(s): Chacón-Huete F, Lasso JD, Szavay P, Covone J, Forgione P

Biomass-derived commodity chemical 5-hydroxymethyl furfural is an underutilized C6-platform chemical derived from cellulose that is ideal to prepare next-generation value-added products. We have developed an efficient synthetic strategy to access 2,5-diaryl...

Article GUID: 33253575
Facile Aqueous-Phase Synthesis of an Ultrasmall Bismuth Nanocatalyst for the Reduction of 4-Nitrophenol.

Author(s): Liang Y, Manioudakis J, Macairan JR, Askari MS, Forgione P, Naccache R

ACS Omega. 2019 Sep 17;4(12):14955-14961 Authors: Liang Y, Manioudakis J, Macairan JR, Askari MS, Forgione P, Naccache R

Article GUID: 31552336
Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.

Author(s): Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98 Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Article GUID: 26494420
Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation.

Author(s): de Souza FR, Guimarães AP, Cuya T, de Freitas MP, Gonçalves ADS, Forgione P, Costa França TC

J Biomol Struct Dyn. 2017 Oct;35(13):2975-2986 Authors: de Souza FR, Guimarães AP, Cuya T, de Freitas MP, Gonçalves ADS, Forgione P, Costa França TC

Article GUID: 27726597
Investigating the selectivity of potential new inhibitors of dihydrofolate reductase from Yersinia pestis designed by molecular modeling.

Author(s): Bastos LDC, de Souza FR, Pereira Souza LM, Forgione P, Cuya T, de Alencastro RB, Pimentel AS, Celmar Costa França T

J Biomol Struct Dyn. 2019 Mar;37(5):1170-1176 Authors: Bastos LDC, de Souza FR, Pereira Souza LM, Forgione P, Cuya T, de Alencastro RB, Pimentel AS, Celmar Costa França T PMID: 29542379 [PubMed - in process]

Article GUID: 29542379
Title:Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.
Authors:Bastos Lda C,  de Souza FR,  Guimarães AP,  Sirouspour M,  Cuya Guizado TR,  Forgione P,  Ramalho TC,  França TC
Link:https://www.ncbi.nlm.nih.gov/pubmed/26494420?dopt=Abstract
DOI:10.1080/07391102.2015.1110832
Category:J Biomol Struct Dyn
PMID:26494420
Dept Affiliation: CHEMISTRY
1 a Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engineering , Rio de Janeiro , RJ 22290-270 , Brazil.
2 b Department of Chemistry , Federal University of Viçosa , Viçosa , MG 36570-000 Brazil.
3 c Department of Chemistry & Biochemistry , Concordia University , Montreal , QC , Canada.
4 d Faculty of Technology , University of the State of Rio de Janeiro , Resende , RJ 27.537-000 , Brazil.
5 e Laboratory of Molecular Modeling, Chemistry Department , Federal University of Lavras , Lavras , MG , Brazil.
6 f Faculty of Informatics and Management, Center for Basic and Applied Research , University of Hradec Kralove , Hradec Kralove , Czech Republic.

Description:

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98

Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Abstract

In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisson-Boltzmann surface area method, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.

PMID: 26494420 [PubMed - indexed for MEDLINE]