Università degli Studi di Cagliari
Maura Pintor
Molecular basis for multidrug efflux by an anaerobic-associated RND transporter
2025-01-01 Lawrence, Ryan; Athar, Mohd; Uddin, Muhammad R.; Adams, Christopher; Sousa, Joana S.; Durrant, Oliver; Lellman, Sophie; Sutton, Lucy; Keevil, C. William; Patel, Nisha; Prosser, Christine E.; Mcmillan, David; Zgurskaya, Helen I.; Vargiu, Attilio V.; Ahdash, Zainab; Reading, Eamonn
Computational approaches for modelling multidrug efflux pumps of the resistance nodulation-cell division superfamily
2025-01-01 Athar, M.; Gervasoni, S.; Malloci, G.; Ruggerone, P.; Vargiu, A. V.
Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins
2025-01-01 Basciu, Andrea; Athar, Mohd; Kurt, Han; Neville, Christine; Malloci, Giuliano; Muredda, Fabrizio C.; Bosin, Andrea; Ruggerone, Paolo; Bonvin, Alexandre M. J. J.; Vargiu, Attilio V.
Racemic peptide assembly boosts biocatalysis
2025-01-01 Mañas-Torres, Mari C.; Alletto, Paola; Adorinni, Simone; Vargiu, Attilio V.; Álvarez De Cienfuegos, Luis; Marchesan, Silvia
Conformational plasticity across phylogenetic clusters of RND multidrug efflux pumps and its impact on substrate specificity
2025-01-01 Lazarova, Mariya; Eicher, Thomas; Börnsen, Clara; Zeng, Hui; Athar, Mohd; Okada, Ui; Yamashita, Eiki; Spannaus, Inga M.; Borgosch, Max; Cha, Hi-jea; Vargiu, Attilio V.; Murakami, Satoshi; Diederichs, Kay; Frangakis, Achilleas S.; Pos, Klaas M.
Unlocking the Gates: A Novel Diagnostic Molecule for Quantifying Efflux Levels in Gram‐Positive Bacteria
2025-01-01 Patil, Mrunal; Munteanu, Tatiana; Brasseur, Gaël; Ferreira, Carolina; Costa, Sofia Santos; Couto, Isabel; Athar, Mohd; Asunis, Elisa; Vargiu, Attilio Vittorio; Viveiros, Miguel; Digiorgio, Carole; Brunel, Frédéric; Raimundo, Jean‐manuel; Camplo, Michel; Siri, Olivier; Bolla, Jean‐michel
Unraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β‐Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation
2025-01-01 Soliman, Mohamed A. N.; Khedr, Abdulwahhab; Sahota, Tarsem; Armitage, Rachel; Allan, Raymond; Laird, Katie; Allcock, Natalie; Ghuloum, Fatmah I.; Amer, Mahetab H.; Alazragi, Reem; Edwards‐gayle, Charlotte J. C.; Wychowaniec, Jacek K.; Vargiu, Attilio V.; Elsawy, Mohamed A.
Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes
2024-01-01 Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano
Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel
2024-01-01 Adorinni, Simone; Gentile, Serena; Bellotto, Ottavia; Kralj, Slavko; Parisi, Evelina; Cringoli, Maria C.; Deganutti, Caterina; Malloci, Giuliano; Piccirilli, Federica; Pengo, Paolo; Vaccari, Lisa; Geremia, Silvano; Vargiu, Attilio V.; De Zorzi, Rita; Marchesan, Silvia
Supramolecular Hydrogels and Water Channels of Differing Diameters from Dipeptide Isomers
2024-01-01 Bellotto, Ottavia; Scarel, Erica; Pierri, Giovanni; Rozhin, Petr; Kralj, Slavko; Polentarutti, Maurizio; Bandiera, Antonella; Rossi, Barbara; Vargiu, Attilio V.; Tedesco, Consiglia; Marchesan, Silvia
Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates
2024-01-01 Porcu, Stefania; Corpino, Riccardo; Carbonaro, Carlo Maria; Ricci, Pier Carlo; Vargiu, Attilio Vittorio; Sanna, Anna Laura; Sforazzini, Giuseppe; Chiriu, Daniele
Insulin amyloid fibril formation reduction by tripeptide stereoisomers
2024-01-01 Rosetti, Beatrice; Kralj, Slavko; Scarel, Erica; Adorinni, Simone; Rossi, Barbara; Vargiu, Attilio V.; Garcia, Ana M.; Marchesan, Silvia
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants
2024-01-01 Venanzi, Niccolo Alberto Elia; Basciu, Andrea; Vargiu, Attilio Vittorio; Kiparissides, Alexandros; Dalby, Paul A.; Dikicioglu, Duygu
Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors
2024-01-01 Manrique, Pedro D.; Leus, Inga V.; López, César A.; Mehla, Jitender; Malloci, Giuliano; Gervasoni, Silvia; Vargiu, Attilio V.; Kinthada, Rama K.; Herndon, Liam; Hengartner, Nicolas W.; Walker, John K.; Rybenkov, Valentin V.; Ruggerone, Paolo; Zgurskaya, Helen I.; Gnanakaran, S.
Functionally distinct mutations within AcrB underpin antibiotic resistance in different lifestyles
2023-01-01 Trampari, Eleftheria; Prischi, Filippo; Vargiu, Attilio V.; Abi-Assaf, Justin; Bavro, Vassiliy N.; Webber, Mark A.
Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump
2023-01-01 Gervasoni, Silvia; Mehla, Jitender; Bergen, Charles R; Leus, Inga V; Margiotta, Enrico; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Lomovskaya, Olga; Rybenkov, Valentin V; Ruggerone, Paolo; Zgurskaya, Helen I
Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?
2023-01-01 Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio
The Structural and Functional Study of Efflux Pumps Belonging to the RND Transporters Family from Gram-Negative Bacteria
2022-01-01 Vargiu, Attilio Vittorio; Phan, Gilles; Venter, Henrietta; Broutin, Isabelle
Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling
2022-01-01 Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
2022-01-01 Basciu, A.; Callea, L.; Motta, S.; Bonvin, A. M. J. J.; Bonati, L.; Vargiu, A. V.
A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones
2022-01-01 Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M.
Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine
2022-01-01 Garofalo, Barbara; Bonvin, Alexandre M. J. J.; Bosin, Andrea; Di Giorgio, Francesco P.; Ombrato, Rosella; Vargiu, Attilio V.
Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps
2022-01-01 Ple, C.; Tam, H. -K.; Vieira Da Cruz, A.; Compagne, N.; Jimenez-Castellanos, J. -C.; Muller, R. T.; Pradel, E.; Foong, W. E.; Malloci, G.; Ballee, A.; Kirchner, M. A.; Moshfegh, P.; Herledan, A.; Herrmann, A.; Deprez, B.; Willand, N.; Vargiu, A. V.; Pos, K. M.; Flipo, M.; Hartkoorn, R. C.
Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA
2022-01-01 Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V.
Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa
2022-01-01 Gervasoni, Silvia; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Zgurskaya, Helen I; Ruggerone, Paolo
AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials
2022-01-01 Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P.
Single-atom substitution enables supramolecular diversity from dipeptide building blocks
2022-01-01 Scarel, Erica; Bellotto, Ottavia; Rozhin, Petr; Kralj, Slavko; Tortora, Mariagrazia; Vargiu, Attilio V; De Zorzi, Rita; Rossi, Barbara; Marchesan, Silvia
Nanoscale Assembly of Functional Peptides with Divergent Programming Elements
2021-01-01 Garcia, A. M.; Melchionna, M.; Bellotto, O.; Kralj, S.; Semeraro, S.; Parisi, E.; Iglesias, D.; D'Andrea, P.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S.
Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides
2021-01-01 D'Cunha, N.; Moniruzzaman, M.; Haynes, K.; Malloci, G.; Cooper, C. J.; Margiotta, E.; Vargiu, A. V.; Uddin, M. R.; Leus, I. V.; Cao, F.; Parks, J. M.; Rybenkov, V. V.; Ruggerone, P.; Zgurskaya, H. I.; Walker, J. K.
Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa
2021-01-01 Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; López, Cesar A.; Tsivkovski, Ruslan; Haynes, Keith; Leus, Inga V.; Grindstaff, Sally B.; Cascella, Robert H.; D’Cunha, Napoleon; Herndon, Liam; Hengartner, Nicolas W.; Margiotta, Enrico; Atzori, Alessio; Vargiu, Attilio V.; Manrique, Pedro D.; Walker, John K.; Lomovskaya, Olga; Ruggerone, Paolo; Gnanakaran, S.; Rybenkov, Valentin V.; Zgurskaya, Helen I.
Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study
2021-01-01 Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P.
Bacterial efflux transporters’ polyspecificity – a gift and a curse?
2021-01-01 Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue
2021-01-01 Jandova, Z.; Vargiu, A. V.; Bonvin, A. M. J.
Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms
2021-01-01 Ornik-Cha, A.; Wilhelm, J.; Kobylka, J.; Sjuts, H.; Vargiu, A. V.; Malloci, G.; Reitz, J.; Seybert, A.; Frangakis, A. S.; Pos, K. M.
Self-Assembling l-d-l -Tripeptides Dance the Twist
2020-01-01 Cringoli, M. C.; Bellotto, O.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S.
Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB
2020-01-01 Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
2020-01-01 Basciu, A.; Koukos, P. I.; Malloci, G.; Bonvin, A. M. J. J.; Vargiu, A. V.
Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly
2020-01-01 Kralj, S.; Bellotto, O.; Parisi, E.; Garcia, A. M.; Iglesias, D.; Semeraro, S.; Deganutti, C.; D'Andrea, P.; Vargiu, A. V.; Geremia, S.; De Zorzi, R.; Marchesan, S.
Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump
2020-01-01 Grimsey, E. M.; Fais, C.; Marshall, R. L.; Ricci, V.; Ciusa, M. L.; Stone, J. W.; Ivens, A.; Malloci, G.; Ruggerone, P.; Vargiu, A. V.; Piddock, L. J. V.
Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella
2020-01-01 Johnson, R. M.; Fais, C.; Parmar, M.; Cheruvara, H.; Marshall, R. L.; Hesketh, S. J.; Feasey, M. C.; Ruggerone, P.; Vargiu, A. V.; Postis, V. L. G.; Muench, S. P.; Bavro, V. N.
The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux
2020-01-01 Vergalli, J.; Atzori, A.; Pajovic, J.; Dumont, E.; Malloci, G.; Masi, M.; Vargiu, A. V.; Winterhalter, M.; Refregiers, M.; Ruggerone, P.; Pages, J. -M.
Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli
2020-01-01 Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P.
Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB
2020-01-01 Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB
2019-01-01 Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio V.; Ruggerone, Paolo
Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB
2019-01-01 Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, Andrea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, Paolo
Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB
2019-01-01 Malvacio, Ivana; Rosa, Buonfiglio; Noemi, D'Atanasio; Serra, Giovanni; Bosin, Andrea; Francesco Paolo Di Giorgio, ; Ruggerone, Paolo; Rosella, Ombrato; Vargiu, ATTILIO VITTORIO
Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition
2019-01-01 Di Palma, Francesco; Daino, Gian Luca; Ramaswamy, Venkata Krishnan; Corona, Angela; Frau, Aldo; Fanunza, Elisa; Vargiu, Attilio V; Tramontano, Enzo; Ruggerone, Paolo
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
2019-01-01 Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V.
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters
2018-01-01 Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V.
Chirality Effects on Peptide Self-Assembly Unraveled from Molecules to Materials
2018-01-01 Garcia, A. M.; Iglesias, D.; Parisi, E.; Styan, K. E.; Waddington, L. J.; Deganutti, C.; De Zorzi, R.; Grassi, M.; Melchionna, M.; Vargiu, A. V.; Marchesan, S.
| Titolo | Data di pubblicazione | Autore(i) | Rivista | Editore |
|---|---|---|---|---|
| Molecular basis for multidrug efflux by an anaerobic-associated RND transporter | 1-gen-2025 | Lawrence, Ryan; Athar, Mohd; Uddin, Muhammad R.; Adams, Christopher; Sousa, Joana S.; Durrant, Oliver; Lellman, Sophie; Sutton, Lucy; Keevil, C. William; Patel, Nisha; Prosser, Christine E.; Mcmillan, David; Zgurskaya, Helen I.; Vargiu, Attilio V.; Ahdash, Zainab; Reading, Eamonn | NATURE COMMUNICATIONS | - |
| Computational approaches for modelling multidrug efflux pumps of the resistance nodulation-cell division superfamily | 1-gen-2025 | Athar, M.; Gervasoni, S.; Malloci, G.; Ruggerone, P.; Vargiu, A. V. | - | Academic Press Inc. |
| Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins | 1-gen-2025 | Basciu, Andrea; Athar, Mohd; Kurt, Han; Neville, Christine; Malloci, Giuliano; Muredda, Fabrizio C.; Bosin, Andrea; Ruggerone, Paolo; Bonvin, Alexandre M. J. J.; Vargiu, Attilio V. | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Racemic peptide assembly boosts biocatalysis | 1-gen-2025 | Mañas-Torres, Mari C.; Alletto, Paola; Adorinni, Simone; Vargiu, Attilio V.; Álvarez De Cienfuegos, Luis; Marchesan, Silvia | ORGANIC & BIOMOLECULAR CHEMISTRY | - |
| Conformational plasticity across phylogenetic clusters of RND multidrug efflux pumps and its impact on substrate specificity | 1-gen-2025 | Lazarova, Mariya; Eicher, Thomas; Börnsen, Clara; Zeng, Hui; Athar, Mohd; Okada, Ui; Yamashita, Eiki; Spannaus, Inga M.; Borgosch, Max; Cha, Hi-jea; Vargiu, Attilio V.; Murakami, Satoshi; Diederichs, Kay; Frangakis, Achilleas S.; Pos, Klaas M. | NATURE COMMUNICATIONS | - |
| Unlocking the Gates: A Novel Diagnostic Molecule for Quantifying Efflux Levels in Gram‐Positive Bacteria | 1-gen-2025 | Patil, Mrunal; Munteanu, Tatiana; Brasseur, Gaël; Ferreira, Carolina; Costa, Sofia Santos; Couto, Isabel; Athar, Mohd; Asunis, Elisa; Vargiu, Attilio Vittorio; Viveiros, Miguel; Digiorgio, Carole; Brunel, Frédéric; Raimundo, Jean‐manuel; Camplo, Michel; Siri, Olivier; Bolla, Jean‐michel | ADVANCED HEALTHCARE MATERIALS | - |
| Unraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β‐Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation | 1-gen-2025 | Soliman, Mohamed A. N.; Khedr, Abdulwahhab; Sahota, Tarsem; Armitage, Rachel; Allan, Raymond; Laird, Katie; Allcock, Natalie; Ghuloum, Fatmah I.; Amer, Mahetab H.; Alazragi, Reem; Edwards‐gayle, Charlotte J. C.; Wychowaniec, Jacek K.; Vargiu, Attilio V.; Elsawy, Mohamed A. | SMALL | - |
| Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes | 1-gen-2024 | Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano | MOLECULES | - |
| Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel | 1-gen-2024 | Adorinni, Simone; Gentile, Serena; Bellotto, Ottavia; Kralj, Slavko; Parisi, Evelina; Cringoli, Maria C.; Deganutti, Caterina; Malloci, Giuliano; Piccirilli, Federica; Pengo, Paolo; Vaccari, Lisa; Geremia, Silvano; Vargiu, Attilio V.; De Zorzi, Rita; Marchesan, Silvia | ACS NANO | - |
| Supramolecular Hydrogels and Water Channels of Differing Diameters from Dipeptide Isomers | 1-gen-2024 | Bellotto, Ottavia; Scarel, Erica; Pierri, Giovanni; Rozhin, Petr; Kralj, Slavko; Polentarutti, Maurizio; Bandiera, Antonella; Rossi, Barbara; Vargiu, Attilio V.; Tedesco, Consiglia; Marchesan, Silvia | BIOMACROMOLECULES | - |
| Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates | 1-gen-2024 | Porcu, Stefania; Corpino, Riccardo; Carbonaro, Carlo Maria; Ricci, Pier Carlo; Vargiu, Attilio Vittorio; Sanna, Anna Laura; Sforazzini, Giuseppe; Chiriu, Daniele | MOLECULES | - |
| Insulin amyloid fibril formation reduction by tripeptide stereoisomers | 1-gen-2024 | Rosetti, Beatrice; Kralj, Slavko; Scarel, Erica; Adorinni, Simone; Rossi, Barbara; Vargiu, Attilio V.; Garcia, Ana M.; Marchesan, Silvia | NANOSCALE | - |
| Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants | 1-gen-2024 | Venanzi, Niccolo Alberto Elia; Basciu, Andrea; Vargiu, Attilio Vittorio; Kiparissides, Alexandros; Dalby, Paul A.; Dikicioglu, Duygu | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors | 1-gen-2024 | Manrique, Pedro D.; Leus, Inga V.; López, César A.; Mehla, Jitender; Malloci, Giuliano; Gervasoni, Silvia; Vargiu, Attilio V.; Kinthada, Rama K.; Herndon, Liam; Hengartner, Nicolas W.; Walker, John K.; Rybenkov, Valentin V.; Ruggerone, Paolo; Zgurskaya, Helen I.; Gnanakaran, S. | COMMUNICATIONS CHEMISTRY | - |
| Functionally distinct mutations within AcrB underpin antibiotic resistance in different lifestyles | 1-gen-2023 | Trampari, Eleftheria; Prischi, Filippo; Vargiu, Attilio V.; Abi-Assaf, Justin; Bavro, Vassiliy N.; Webber, Mark A. | NPJ ANTIMICROBIALS AND RESISTANCE | - |
| Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump | 1-gen-2023 | Gervasoni, Silvia; Mehla, Jitender; Bergen, Charles R; Leus, Inga V; Margiotta, Enrico; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Lomovskaya, Olga; Rybenkov, Valentin V; Ruggerone, Paolo; Zgurskaya, Helen I | MBIO | - |
| Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies? | 1-gen-2023 | Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio | MICROBIOLOGY | - |
| The Structural and Functional Study of Efflux Pumps Belonging to the RND Transporters Family from Gram-Negative Bacteria | 1-gen-2022 | Vargiu, Attilio Vittorio; Phan, Gilles; Venter, Henrietta; Broutin, Isabelle | ANTIBIOTICS | - |
| Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling | 1-gen-2022 | Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo | FRONTIERS IN PHARMACOLOGY | - |
| No dance, no partner! A tale of receptor flexibility in docking and virtual screening | 1-gen-2022 | Basciu, A.; Callea, L.; Motta, S.; Bonvin, A. M. J. J.; Bonati, L.; Vargiu, A. V. | ANNUAL REPORTS IN MEDICINAL CHEMISTRY | Academic Press |
| A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones | 1-gen-2022 | Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine | 1-gen-2022 | Garofalo, Barbara; Bonvin, Alexandre M. J. J.; Bosin, Andrea; Di Giorgio, Francesco P.; Ombrato, Rosella; Vargiu, Attilio V. | FRONTIERS IN MOLECULAR BIOSCIENCES | - |
| Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps | 1-gen-2022 | Ple, C.; Tam, H. -K.; Vieira Da Cruz, A.; Compagne, N.; Jimenez-Castellanos, J. -C.; Muller, R. T.; Pradel, E.; Foong, W. E.; Malloci, G.; Ballee, A.; Kirchner, M. A.; Moshfegh, P.; Herledan, A.; Herrmann, A.; Deprez, B.; Willand, N.; Vargiu, A. V.; Pos, K. M.; Flipo, M.; Hartkoorn, R. C. | NATURE COMMUNICATIONS | - |
| Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA | 1-gen-2022 | Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa | 1-gen-2022 | Gervasoni, Silvia; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Zgurskaya, Helen I; Ruggerone, Paolo | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials | 1-gen-2022 | Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P. | SCIENTIFIC DATA | - |
| Single-atom substitution enables supramolecular diversity from dipeptide building blocks | 1-gen-2022 | Scarel, Erica; Bellotto, Ottavia; Rozhin, Petr; Kralj, Slavko; Tortora, Mariagrazia; Vargiu, Attilio V; De Zorzi, Rita; Rossi, Barbara; Marchesan, Silvia | SOFT MATTER | - |
| Nanoscale Assembly of Functional Peptides with Divergent Programming Elements | 1-gen-2021 | Garcia, A. M.; Melchionna, M.; Bellotto, O.; Kralj, S.; Semeraro, S.; Parisi, E.; Iglesias, D.; D'Andrea, P.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S. | ACS NANO | - |
| Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides | 1-gen-2021 | D'Cunha, N.; Moniruzzaman, M.; Haynes, K.; Malloci, G.; Cooper, C. J.; Margiotta, E.; Vargiu, A. V.; Uddin, M. R.; Leus, I. V.; Cao, F.; Parks, J. M.; Rybenkov, V. V.; Ruggerone, P.; Zgurskaya, H. I.; Walker, J. K. | ACS INFECTIOUS DISEASES | - |
| Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa | 1-gen-2021 | Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; López, Cesar A.; Tsivkovski, Ruslan; Haynes, Keith; Leus, Inga V.; Grindstaff, Sally B.; Cascella, Robert H.; D’Cunha, Napoleon; Herndon, Liam; Hengartner, Nicolas W.; Margiotta, Enrico; Atzori, Alessio; Vargiu, Attilio V.; Manrique, Pedro D.; Walker, John K.; Lomovskaya, Olga; Ruggerone, Paolo; Gnanakaran, S.; Rybenkov, Valentin V.; Zgurskaya, Helen I. | MBIO | - |
| Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study | 1-gen-2021 | Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| Bacterial efflux transporters’ polyspecificity – a gift and a curse? | 1-gen-2021 | Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | CURRENT OPINION IN MICROBIOLOGY | - |
| Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue | 1-gen-2021 | Jandova, Z.; Vargiu, A. V.; Bonvin, A. M. J. | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
| Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms | 1-gen-2021 | Ornik-Cha, A.; Wilhelm, J.; Kobylka, J.; Sjuts, H.; Vargiu, A. V.; Malloci, G.; Reitz, J.; Seybert, A.; Frangakis, A. S.; Pos, K. M. | NATURE COMMUNICATIONS | - |
| Self-Assembling l-d-l -Tripeptides Dance the Twist | 1-gen-2020 | Cringoli, M. C.; Bellotto, O.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S. | SYNLETT | - |
| Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB | 1-gen-2020 | Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | NATURE COMMUNICATIONS | - |
| Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4 | 1-gen-2020 | Basciu, A.; Koukos, P. I.; Malloci, G.; Bonvin, A. M. J. J.; Vargiu, A. V. | JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | - |
| Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly | 1-gen-2020 | Kralj, S.; Bellotto, O.; Parisi, E.; Garcia, A. M.; Iglesias, D.; Semeraro, S.; Deganutti, C.; D'Andrea, P.; Vargiu, A. V.; Geremia, S.; De Zorzi, R.; Marchesan, S. | ACS NANO | - |
| Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump | 1-gen-2020 | Grimsey, E. M.; Fais, C.; Marshall, R. L.; Ricci, V.; Ciusa, M. L.; Stone, J. W.; Ivens, A.; Malloci, G.; Ruggerone, P.; Vargiu, A. V.; Piddock, L. J. V. | MBIO | - |
| Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella | 1-gen-2020 | Johnson, R. M.; Fais, C.; Parmar, M.; Cheruvara, H.; Marshall, R. L.; Hesketh, S. J.; Feasey, M. C.; Ruggerone, P.; Vargiu, A. V.; Postis, V. L. G.; Muench, S. P.; Bavro, V. N. | MICROORGANISMS | - |
| The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux | 1-gen-2020 | Vergalli, J.; Atzori, A.; Pajovic, J.; Dumont, E.; Malloci, G.; Masi, M.; Vargiu, A. V.; Winterhalter, M.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli | 1-gen-2020 | Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P. | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | - |
| Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB | 1-gen-2020 | Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km | JOURNAL OF MOLECULAR BIOLOGY | - |
| Identification and characterization of carbapenem binding sites within the RND-transporter AcrB | 1-gen-2019 | Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio V.; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | - |
| Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB | 1-gen-2019 | Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, Andrea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, Paolo | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL | - |
| Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB | 1-gen-2019 | Malvacio, Ivana; Rosa, Buonfiglio; Noemi, D'Atanasio; Serra, Giovanni; Bosin, Andrea; Francesco Paolo Di Giorgio, ; Ruggerone, Paolo; Rosella, Ombrato; Vargiu, ATTILIO VITTORIO | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | - |
| Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition | 1-gen-2019 | Di Palma, Francesco; Daino, Gian Luca; Ramaswamy, Venkata Krishnan; Corona, Angela; Frau, Aldo; Fanunza, Elisa; Vargiu, Attilio V; Tramontano, Enzo; Ruggerone, Paolo | ANTIVIRAL CHEMISTRY & CHEMOTHERAPY | - |
| Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape | 1-gen-2019 | Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V. | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters | 1-gen-2018 | Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V. | - | Humana Press |
| Chirality Effects on Peptide Self-Assembly Unraveled from Molecules to Materials | 1-gen-2018 | Garcia, A. M.; Iglesias, D.; Parisi, E.; Styan, K. E.; Waddington, L. J.; Deganutti, C.; De Zorzi, R.; Grassi, M.; Melchionna, M.; Vargiu, A. V.; Marchesan, S. | CHEM | - |
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