University of Cagliari
Paolo Ruggerone
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
Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects
2024-01-01 Porcu, Michele; Cocco, Luigi; Marrosu, Francesco; Cau, Riccardo; Suri, Jasjit S; Qi, Yang; Pineda, Victor; Bosin, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Puig, Josep; Saba, Luca
Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations
2024-01-01 Guccione, C.; Gervasoni, S.; Öztürk, I.; Bosin, A.; Ruggerone, P.; Malloci, G.
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.
Molecular simulations of SSTR2 dynamics and interaction with ligands
2023-01-01 Gervasoni, Silvia; Guccione, Camilla; Fanti, Viviana; Bosin, Andrea; Cappellini, Giancarlo; Golosio, Bruno; Ruggerone, Paolo; Malloci, Giuliano
Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases
2023-01-01 Oliva, F.; Musiani, F.; Giorgetti, A.; De Rubeis, S.; Sorokina, O.; Armstrong, D. J.; Carloni, P.; Ruggerone, P.
Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations
2023-01-01 Gervasoni, Silvia; Öztürk, Işılay; Guccione, Camilla; Bosin, Andrea; Ruggerone, Paolo; Malloci, Giuliano
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
Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells
2022-01-01 Kovachka, S.; Malloci, G.; Simsir, M.; Ruggerone, P.; Azoulay, S.; Mus-Veteau, I.
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.
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
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 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.
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.
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.
Bacterial efflux transporters’ polyspecificity – a gift and a curse?
2021-01-01 Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
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.
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.
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.
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.
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
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.
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
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
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 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
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 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.
Computer simulations of the activity of RND efflux pumps
2018-01-01 Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori, Alessio; Ruggerone, Paolo
Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa
2018-01-01 Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo
Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein
2018-01-01 Ramaswamy, VENKATA KRISHNAN; DI PALMA, Francesco; Vargiu, Attilio V.; Corona, Angela; Piano, Dario; Ruggerone, Paolo; Zinzula, Luca; Tramontano, Enzo
Insights into Ebola VP35 oligomerization from molecular simulations
2018-01-01 DI PALMA, Francesco; Ramaswamy, VENKATA KRISHNAN; Daino, Gianluca; Frau, Aldo; Corona, Angela; Zinzula, Luca; Tramontano, Enzo; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump
2018-01-01 Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleinekathöfer, Ulrich; Ruggerone, Paolo
A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter
2018-01-01 Zomot, Elia; Yardeni, Eliane Hadas; Vargiu, Attilio Vittorio; Tam, Heng-Keat; Malloci, Giuliano; Ramaswamy, Venkata Krishnan; Perach, Michal; Ruggerone, Paolo; Pos, Klaas Martinus; Bibi, Eitan
Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters
2017-01-01 Ramaswamy, VENKATA KRISHNAN; Vargiu, ATTILIO VITTORIO; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo
Computational modelling of efflux pumps and their inhibitors
2017-01-01 Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Multidrug efflux pumps and their inhibitors characterized by computational modeling
2016-01-01 Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives
2016-01-01 Sjuts, Hanno; Vargiu, ATTILIO VITTORIO; Kwasny, Steven M.; Nguyen, Son T.; Kim, Hong Suk; Ding, Xiaoyuan; Ornik, Alina R.; Ruggerone, Paolo; Bowlin, Terry L.; Nikaido, Hiroshi; Pos, Klaas M.; Opperman, Timothy J.
Computational study of correlated domain motions in the AcrB efflux transporter
2015-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Kleinekathöfer, U.
Interaction of antibacterial compounds with RND efflux pumps in Pseudomonas aeruginosa
2015-01-01 Dreier, Jürg; Ruggerone, Paolo
Analysis of fast channel blockage: revealing substrate binding in the microsecond range
2015-01-01 Bodrenko, I; Bajaj, H; Ruggerone, Paolo; Winterhalter, M; Ceccarelli, Matteo
AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity
2015-01-01 Jessica M. A., Blair; Vassiliy N., Bavro; Vito, Ricci; Niraj, Modi; Pierpaolo, Cacciotto; Ulrich, Kleinekathӧfer; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Alison J., Baylay; Helen E., Smith; Yvonne, Brandon; David, Galloway; Laura J. V., Piddock
Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase
2015-01-01 Asthana, Shailendra; Zucca, Paolo; Vargiu, ATTILIO VITTORIO; Sanjust, Enrico; Ruggerone, Paolo; Rescigno, Antonio
A database of force-field parameters, dynamics, and properties of antimicrobial compounds
2015-01-01 Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ceccarelli, Matteo
Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors
2014-01-01 Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Opperman, Tj; Nguyen, St; Nikaido, H.
Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations
2014-01-01 Asthana, S; Shukla, S; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Molecular dynamics computer simulations of multidrug RND efflux pumps
2013-01-01 Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Collu, F; Fischer, N; Kandt, C.
Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole
2013-01-01 Asthana, S.; Shukla, S.; Vargiu, ATTILIO VITTORIO; Ceccarelli, Matteo; Ruggerone, Paolo; Paglietti, G.; Marongiu, M. E.; Blois, SYLVAIN SERGE DANIEL; Giliberti, Gabriele; La Colla, P.
| Title | Issue Date | Author(s) | Journal | Publisher |
|---|---|---|---|---|
| Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes | 1-Jan-2024 | Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano | MOLECULES | - |
| Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects | 1-Jan-2024 | Porcu, Michele; Cocco, Luigi; Marrosu, Francesco; Cau, Riccardo; Suri, Jasjit S; Qi, Yang; Pineda, Victor; Bosin, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Puig, Josep; Saba, Luca | BRAIN IMAGING AND BEHAVIOR | - |
| Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations | 1-Jan-2024 | Guccione, C.; Gervasoni, S.; Öztürk, I.; Bosin, A.; Ruggerone, P.; Malloci, G. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors | 1-Jan-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 | - |
| Molecular simulations of SSTR2 dynamics and interaction with ligands | 1-Jan-2023 | Gervasoni, Silvia; Guccione, Camilla; Fanti, Viviana; Bosin, Andrea; Cappellini, Giancarlo; Golosio, Bruno; Ruggerone, Paolo; Malloci, Giuliano | SCIENTIFIC REPORTS | - |
| Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases | 1-Jan-2023 | Oliva, F.; Musiani, F.; Giorgetti, A.; De Rubeis, S.; Sorokina, O.; Armstrong, D. J.; Carloni, P.; Ruggerone, P. | FRONTIERS IN CHEMISTRY | - |
| Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations | 1-Jan-2023 | Gervasoni, Silvia; Öztürk, Işılay; Guccione, Camilla; Bosin, Andrea; Ruggerone, Paolo; Malloci, Giuliano | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump | 1-Jan-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-Jan-2023 | Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio | MICROBIOLOGY | - |
| Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells | 1-Jan-2022 | Kovachka, S.; Malloci, G.; Simsir, M.; Ruggerone, P.; Azoulay, S.; Mus-Veteau, I. | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | - |
| Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa | 1-Jan-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-Jan-2022 | Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P. | SCIENTIFIC DATA | - |
| Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling | 1-Jan-2022 | Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo | FRONTIERS IN PHARMACOLOGY | - |
| A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones | 1-Jan-2022 | Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA | 1-Jan-2022 | Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study | 1-Jan-2021 | Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides | 1-Jan-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 | - |
| Bacterial efflux transporters’ polyspecificity – a gift and a curse? | 1-Jan-2021 | Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | CURRENT OPINION IN MICROBIOLOGY | - |
| Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa | 1-Jan-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 | - |
| Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella | 1-Jan-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 | - |
| Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli | 1-Jan-2020 | Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P. | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | - |
| The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux | 1-Jan-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 | - |
| Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB | 1-Jan-2020 | Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km | JOURNAL OF MOLECULAR BIOLOGY | - |
| Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump | 1-Jan-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 | - |
| Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB | 1-Jan-2020 | Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | NATURE COMMUNICATIONS | - |
| Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition | 1-Jan-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 | - |
| Identification and characterization of carbapenem binding sites within the RND-transporter AcrB | 1-Jan-2019 | Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio V.; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | - |
| Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB | 1-Jan-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 | - |
| Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB | 1-Jan-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 Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters | 1-Jan-2018 | Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V. | - | Humana Press |
| Computer simulations of the activity of RND efflux pumps | 1-Jan-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori, Alessio; Ruggerone, Paolo | RESEARCH IN MICROBIOLOGY | - |
| Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa | 1-Jan-2018 | Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | FRONTIERS IN MICROBIOLOGY | - |
| Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein | 1-Jan-2018 | Ramaswamy, VENKATA KRISHNAN; DI PALMA, Francesco; Vargiu, Attilio V.; Corona, Angela; Piano, Dario; Ruggerone, Paolo; Zinzula, Luca; Tramontano, Enzo | VIRUS RESEARCH | - |
| Insights into Ebola VP35 oligomerization from molecular simulations | 1-Jan-2018 | DI PALMA, Francesco; Ramaswamy, VENKATA KRISHNAN; Daino, Gianluca; Frau, Aldo; Corona, Angela; Zinzula, Luca; Tramontano, Enzo; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY | AMER CHEMICAL SOC |
| Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump | 1-Jan-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleinekathöfer, Ulrich; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS | - |
| A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter | 1-Jan-2018 | Zomot, Elia; Yardeni, Eliane Hadas; Vargiu, Attilio Vittorio; Tam, Heng-Keat; Malloci, Giuliano; Ramaswamy, Venkata Krishnan; Perach, Michal; Ruggerone, Paolo; Pos, Klaas Martinus; Bibi, Eitan | JOURNAL OF MOLECULAR BIOLOGY | - |
| Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters | 1-Jan-2017 | Ramaswamy, VENKATA KRISHNAN; Vargiu, ATTILIO VITTORIO; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | SCIENTIFIC REPORTS | - |
| Computational modelling of efflux pumps and their inhibitors | 1-Jan-2017 | Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | ESSAYS IN BIOCHEMISTRY | - |
| Multidrug efflux pumps and their inhibitors characterized by computational modeling | 1-Jan-2016 | Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | - | Springer |
| Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives | 1-Jan-2016 | Sjuts, Hanno; Vargiu, ATTILIO VITTORIO; Kwasny, Steven M.; Nguyen, Son T.; Kim, Hong Suk; Ding, Xiaoyuan; Ornik, Alina R.; Ruggerone, Paolo; Bowlin, Terry L.; Nikaido, Hiroshi; Pos, Klaas M.; Opperman, Timothy J. | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
| Computational study of correlated domain motions in the AcrB efflux transporter | 1-Jan-2015 | Schulz, R; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Kleinekathöfer, U. | BIOMED RESEARCH INTERNATIONAL | - |
| Interaction of antibacterial compounds with RND efflux pumps in Pseudomonas aeruginosa | 1-Jan-2015 | Dreier, Jürg; Ruggerone, Paolo | FRONTIERS IN MICROBIOLOGY | - |
| Analysis of fast channel blockage: revealing substrate binding in the microsecond range | 1-Jan-2015 | Bodrenko, I; Bajaj, H; Ruggerone, Paolo; Winterhalter, M; Ceccarelli, Matteo | ANALYST | - |
| AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity | 1-Jan-2015 | Jessica M. A., Blair; Vassiliy N., Bavro; Vito, Ricci; Niraj, Modi; Pierpaolo, Cacciotto; Ulrich, Kleinekathӧfer; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Alison J., Baylay; Helen E., Smith; Yvonne, Brandon; David, Galloway; Laura J. V., Piddock | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
| Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase | 1-Jan-2015 | Asthana, Shailendra; Zucca, Paolo; Vargiu, ATTILIO VITTORIO; Sanjust, Enrico; Ruggerone, Paolo; Rescigno, Antonio | JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY | - |
| A database of force-field parameters, dynamics, and properties of antimicrobial compounds | 1-Jan-2015 | Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ceccarelli, Matteo | MOLECULES | - |
| Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors | 1-Jan-2014 | Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Opperman, Tj; Nguyen, St; Nikaido, H. | ANTIMICROBIAL AGENTS AND CHEMOTHERAPY | - |
| Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations | 1-Jan-2014 | Asthana, S; Shukla, S; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | BIOCHEMISTRY | - |
| Molecular dynamics computer simulations of multidrug RND efflux pumps | 1-Jan-2013 | Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Collu, F; Fischer, N; Kandt, C. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole | 1-Jan-2013 | Asthana, S.; Shukla, S.; Vargiu, ATTILIO VITTORIO; Ceccarelli, Matteo; Ruggerone, Paolo; Paglietti, G.; Marongiu, M. E.; Blois, SYLVAIN SERGE DANIEL; Giliberti, Gabriele; La Colla, P. | BIOCHEMISTRY | - |
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