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Browsing by Author "Centre for Research in Mechanisms of Disease and Drug Discovery"
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In silico methods for predicting ligand binding determinants of cytochromes P450
de Groot, M. J.; Kirton, S. B.; Sutcliffe, M. J. (2004)A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting ... -
In silico modelling of prostacyclin and other lipid mediators to nuclear receptors reveal novel thyroid hormone beta receptor antagonist properties.
Perez Diaz, Noelia; Zloh, Mire; Patel, Pryank; MacKenzie, Louise Susan (2016-01-01)Prostacyclin (PGI2) is a key mediator involved in cardiovascular homeostasis, acting predominantly on two receptor types; cell surface IP receptor and cytosolic peroxisome proliferator activated receptor (PPAR) β/δ. Having ... -
In Silico Prediction of Aqueous Solubility Using Simple QSPR Models : The Importance of Phenol and Phenol-like Moieties
Ali, Jogoth; Camilleri, Patrick; Brown, Marc; Hutt, Andrew John; Kirton, Stewart Brian (2012-10-28)Recently the authors published a robust QSPR model of aqueous solubility which exploited the computationally derived molecular descriptor topographical polar surface area (TPSA) alongside experimentally determined melting ... -
In silico structural evaluation of short cationic antimicrobial peptides
Passarini, Ilaria; Rossiter, Sharon; Malkinson, John; Zloh, Mire (2018-06-21)Cationic peptides with antimicrobial properties are ubiquitous in nature and have been studied for many years in an attempt to design novel antibiotics. However, very few molecules are used in the clinic so far, sometimes ... -
In silico studies on recreational drugs: 3D quantitative structure activity relationship prediction of classified and de novo designer benzodiazepines
Catalani, Valeria; Floresta, Giuseppe; Botha, Michelle; Corkery, John Martin; Guirguis, Amira; Vento, Alessandro; Abbate, Vincenzo; Schifano, Fabrizio (2022-07-15)Currently, increasing availability and popularity of designer benzodiazepines (DBZDs) constitutes a primary threat to public health. To assess this threat, the biological activity/potency of DBZDs was investigated using ... -
In vitro activity of cadazolid against clinically relevant Clostridium difficile isolates and in an in vitro gut model of C. difficile infection
Chilton, C. H.; Crowther, G. S.; Baines, Simon D.; Todhunter, S. L.; Freeman, J.; Locher, H. H.; Athanasiou, A.; Wilcox, M. H. (2013-10-14)Abstract Objectives We investigated the in vitro activity of cadazolid against 100 Clostridium difficile isolates and its efficacy in a simulated human gut model of C. difficile infection (CDI). Methods MICs of cadazolid, ... -
In vitro assessment of Clostridium difficile PCR ribotype 002: the most prevalent C. difficile ribotype in the United Kingdom.
Baines, Simon; Ameh, Iye; Freeman, Jane; Fawley, W N; Wilcox, M. H. (2015-08-25)Background: Clostridium difficile infection (CDI) causes substantial morbidity and healthcare expenditure across Europe. UK prevalence of C. difficile PCR ribotype 027 (NAP1) has declined dramatically recently and other ... -
In vitro recording of mesenteric afferent nerve activity in jejunal and colonic segments from rodents
Nullens, Sarah; Deiteren, Annemie; Jiang, Wen; Keating, Christopher; Ceuleers, Hannah; Franque, Sven; Grundy, David; de Man, Joris de Man; de Winter, Benedicte (2016-10-25)Afferent nerves not only convey information concerning normal physiology, but also signal disturbed homeostasis and pathophysiological processes of the different organ systems from the periphery towards the central nervous ... -
In vitro susceptibility of Clostridium difficile to SMT19969 and comparators, as well as the killing kinetics and post-antibiotic effects of SMT19969 and comparators against C. difficile
Corbett, D.; Wise, A.; Birchall, S.; Warn, P.; Baines, Simon D.; Crowther, G.; Freeman, J.; Chilton, C. H.; Vernon, J.; Wilcox, M. H.; Vickers, R. J. (2015-06-01)OBJECTIVES: SMT19969 is a novel antimicrobial under clinical development for the treatment of Clostridium difficile infection (CDI). The objective was to determine the comparative susceptibility of 82 C. difficile clinical ... -
In vitro susceptibility of genotypically distinct and clonal Clostridium difficile strains to oritavancin
O'Connor, Rachael; Baines, Simon D.; Freeman, Jane; Wilcox, Mark H. (2008)Clostridium difficile infection is a nosocomial disease of increasing importance. First-line treatment is limited to metronidazole or vancomycin. Oritavancin is a lipoglycopeptide with activity against Gram-positive bacteria, ... -
Incorporation of the acetylcholine receptor dimer from Torpedo californica in a peptide supported lipid membrane investigated by surface plasmon and fluorescence spectroscopy
Schmidt, E. K.; Liebermann, T.; Kreiter, M.; Jonczyk, A.; Naumann, R.; Offenhausser, A.; Neumann, E.; Kukol, A.; Maelicke, A.; Knoll, W. (1998-09-15)The dimer species (M-r 580 000) of the nicotinic acetylcholine receptor, isolated from the electric organ of Torpedo californica, was incorporated into a thiopeptide supported lipid bilayer. The incorporation was achieved ... -
Increase in the number of striatal neuronal nitric oxide synthase immunoreactive (nNOS-ir) interneurones in MPTP-treated common marmosets primed for and displaying levodopa-induced dyskinesia
Peeris, Megawate; Geraldes, Luiza; Jackson, Michael; Hikima, Atsuko; Broadstock, Martin; Rose, Sarah; Jenner, Peter; Iravani, Mahmoud M. (2013)In Parkinson’s disease (PD), dyskinesia is a consequence of nigral dopaminergic cell death and chronic levodopa treatment. The cause of levodopa-induced dyskinesia (LID) is unknown but may result from adaptive neuronal ... -
Influence of divalent cations on the conductance of the torpedo-acetylcholine receptor.
Kukol, A.; Neumann, E. (1996) -
The influence of oily vehicle composition and vehicle-membrane interactions on the diffusion of model permeants across barrier membranes
Najib, Omaima N.; Martin, Gary P.; Kirton, Stewart B.; Botha, Michelle J.; Sallam, Al Sayed; Murnane, Darragh (2021-01-14)In many instances, one or more components of a pharmaceutical or cosmetic formulation is an oil. The aims of this study were two-fold. First, to examine the potential of preferential uptake of one oily vehicle component ... -
Influenza A nucleoprotein binding sites for antivirals: : current research and future potential
Kukol, A.; Patel, Hershna (2014-09-15) -
Inhibition of dimethylarginine dimethylaminohydrolase (DDAH) and arginine deiminase (ADI) by pentafluorophenyl (PFP) sulfonates
Vallance, P.; Bush, H.D.; Mok, B.J.; Hurtado-Guerrero, R.; Gill, H.; Rossiter, S.; Wilden, J.D.; Caddick, S. (2005) -
Inhibition of non-cholinergic motor transmission in isolated rat urinary-bladder by nifedipine
Iravani, Mahmoud M.; Luheshi, G. N.; Zar, M. A. (1988-07) -
Inhibition or Treatment of Dyskinesia
School of Life and Medical Sciences; Centre for Research in Mechanisms of Disease and Drug Discovery; Department of Clinical, Pharmaceutical and Biological Science; Basic and Clinical Science Unit; Centre for Health Services and Clinical Research; Iravani, Mahmoud M.; Jenner, Peter (2006-08-24)Prevention or treatment of dyskinesia induced by L-dopa or dopamine agonist can be effected by use of a selective inhibitor of neuronal nitric oxide synthase -
Integrating molecular modelling methods to advance influenza A virus drug discovery
Patel, Hershna; Kukol, Andreas (2020-11-19)Since the discovery of the anti-influenza drugs Oseltamivir and Zanamivir using computer aided drug design methods, there have been significant applications of molecular modelling methodologies applied to influenza A virus ... -
Intended and Unintended Use of Cathinone Mixtures
Guirguis, Amira; Corkery, John; Stair, Jacqueline; Kirton, Stewart; Zloh, Mire; Schifano, Fabrizio (2017-06-28)Introduction: Cathinones are one of the most popular categories of new psychoactive substances (NPS) consumed. Cathinones have different pharmacological activities and receptor selectivity for monoamine transporters based ...