molecular modelling group
The research field of our modelling group includes both experimental and computational areas of supramolecular chemistry, in the following research lines
Computer modelling of drug-biological target interactions;
Theoretical investigation of halogen bonds in interlocked and/or macrocyclic receptors;
Molecular design of artificial receptors for anion recognition;
Computational studies of the diffusion of delivery-systems in cellular membrane models.
The computational research includes mainly quantum calculations and molecular dynamics simulations. The experimental structural studies are carried out primarily through single crystal X-ray diffraction using a CCD system. Our group is currently hosted at the Department of Health Sciences.
Most of these research topics are part of our extensive international scientific network (more details bellow).
Further information about our group can be found at the Molecular Modeling Group site.
Projectos
Concepção molecular de novos receptores do tipo azacalixareno para química medicinal: encapsulamento de iões lantanideos e resolução de fármacos racémicos (PTDC/QUI/68582/2006)
CoordenadorFundação para a Ciência e a Tecnologia
Azacalix[2]areno[2]triazina complexos lantanideos Reconhecimento molecular Resolução enantiosselectivaCreating custom microenvironments for anion complexation in water (DP210100039)
Coordenador LocalOther International
Creating custom microenvironments for anion complexation in water. This proposal will exploit a new strategy in the design of anion receptors that function in water by employing the microenvironment formed in aggregates of these molecules. The outcome of the project will be a series of new materials designed to selective bind particular anions, ...Desenvolvimento de transportadores azacalix(hetero)arenos para mediação do fluxo de aniões através de membranas: uma nova estratégia para o estudo da difusão passiva de iões (PTDC/QUI-QUI/101022/2008)
CoordenadorFundação para a Ciência e a Tecnologia
Transporte de aniões transmembranar Receptores azacalix(hetero)arenos Reconhecimento de aniões Química supramolecularEstudos estruturais e funcionais de proteinas de ligação ao hemo da família SOUL/HBP (PTDC/QUI/64203/2006)
ParticipanteFundação para a Ciência e a Tecnologia
interacção proteína/hemo RMN e Cristalografia Familia SOUL/HBP estrutura e função de proteínasNovos Compostos com Polioxometalatos e Moléculas Orgânicas Dipolares: Síntese, Caracterização e Determinação de Propriedades Ópticas não Lineares (POCTI/CTM/37713/2001)
ParticipanteFundação para a Ciência e a Tecnologia
polyoxometalato óptica não linear associações orgânico/inorgânico heteropolianiãoReconhecimento molecular dos poluentes fralato e ésteres do ácido ftálico por receptores ditópicos ou por distemas dicobre em cascata (POCI/QUI/56569/2004)
Coordenador LocalFundação para a Ciência e a Tecnologia
Reconhecimento molecular macrociclos e criptandos Química Supramolecular ftalatos e ésteres do ácido ftálicoTransporte transmembranar de aniões promovido por moléculas “drug-like”: construção de uma biblioteca de carregadores de aniões inspirados no Ataluren (PTC124) (PTDC/QEQ-SUP/4283/2014)
CoordenadorFundação para a Ciência e a Tecnologia
Publicações
Synthesis, characterization, X-ray crystal structure and antibacterial activity of bis[3-(4-chloro-N,N-diethylpyridine-2-carboxamide)] diselenide
Dhau, JS; Singh, A; Brandao, P; Felix, V
2021, INORGANIC CHEMISTRY COMMUNICATIONS, 133.
ISBN:
1879-0259
New heptacoordinate tungsten(II) complexes with α-diimine ligands in the catalytic oxidation of multifunctional olefins
Vasconcellos-Dias, M; Nunes, CD; Felix, V; Brandao, P; Calhorda, MJ
2021, INORGANICA CHIMICA ACTA, 519.
ISBN:
1873-3255
Development of a Library of Thiophene-Based Drug-Like Lego Molecules: Evaluation of Their Anion Binding, Transport Properties, and Cytotoxicity
Vieira, P; Miranda, MQ; Marques, I; Carvalho, S; Chen, LJ; Howe, ENW; Zhen, C; Leung, CY; Spooner, MJ; Morgado, B; Silva, OABDE; Moiteiro, C; Gale, PA; Felix, V
2020, CHEMISTRY-A EUROPEAN JOURNAL, 26, 4, 888-899.
ISBN:
1521-3765
A polynuclear Cu(ii) complex for real time monitoring of mitochondrial cytochromeCrelease during cellular apoptosis
Khanra, S; Ta, S; Paladhi, A; Ghosh, M; Ghosh, S; Hira, SK; Manna, PP; Brandao, P; Felix, V; Das, D
2020, CHEMICAL COMMUNICATIONS, 56, 48, 6563-6566.
ISBN:
1364-548X
Lipidomic analysis of human primary hepatocytes following LXR activation with GW3965 identifies AGXT2L1 as a main target associated to changes in phosphatidylethanolamine
Santinha, D; Klopot, A; Marques, I; Ellis, E; Jorns, C; Johansson, H; Melo, T; Antonson, P; Jakobsson, T; Felix, V; Gustafsson, JA; Domingues, MR; Mode, A; Helguero, LA
2020, JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY, 198.
The Green Box: An Electronically Versatile Perylene Diimide Macrocyclic Host for Fullerenes
Barendt, TA; Myers, WK; Cornes, SP; Lebedeva, MA; Porfyrakis, K; Marques, I; Felix, V; Beer, PD
2020, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 01-Jan, 349-364.
ISBN:
1520-5126
X-ray structurally characterized Mo (VI), Fe (III) and Cu (II) complexes of amide-imine conjugate: (bio)catalytic and histidine recognition studies
Ta, S; Ghosh, M; Salam, N; Das, J; Islam, M; Brandao, P; Felix, V; Sanmartin, J; Das, D
2020, APPLIED ORGANOMETALLIC CHEMISTRY, 34, 10.
ISBN:
1099-0739
Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis, characterization, biological activity and computational study
Quintal, S; da Silva, MJP; Martins, SRM; Sales, R; Felix, V; Drew, MGB; Meireles, M; Mourato, AC; Nunes, CD; Saraiva, MS; Machuqueiro, M; Calhorda, MJ
2019, DALTON TRANSACTIONS, 48, 23, 8449-8463.
ISBN:
1477-9234
Exploring aggregation-induced emission through tuning of ligand structure for picomolar detection of pyrene
Ghosh, M; Ta, S; Lohar, S; Das, S; Brandao, P; Felix, V; Das, D
2019, JOURNAL OF MOLECULAR RECOGNITION, 32, 5.
ISBN:
1099-1352
Anion Recognition in Water by Charge-Neutral Halogen and Chalcogen Bonding Foldamer Receptors
Borissov, A; Marques, I; Lim, JYC; Felix, V; Smith, MD; Beer, PD
2019, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 9, 4119-4129.