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Article ; Online: First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183.

Bhattacharjee, Arnab / Kar, Supratik / Ojha, Probir Kumar

2024

Abstract: Contemporary research has convincingly demonstrated that upregulation of G protein-coupled receptor 183 (GPR183), orchestrated by its endogenous agonist, 7α,25-dihydroxyxcholesterol (7α,25-OHC), leads to the development of cancer, diabetes, multiple ... ...

Abstract	Contemporary research has convincingly demonstrated that upregulation of G protein-coupled receptor 183 (GPR183), orchestrated by its endogenous agonist, 7α,25-dihydroxyxcholesterol (7α,25-OHC), leads to the development of cancer, diabetes, multiple sclerosis, infectious, and inflammatory diseases. A recent study unveiled the cryo-EM structure of 7α,25-OHC bound GPR183 complex, presenting an untapped opportunity for computational exploration of potential GPR183 inhibitors, which served as our inspiration for the current work. A predictive and validated two-dimensional QSAR model using genetic algorithm (GA) and multiple linear regression (MLR) on experimental GPR183 inhibition data was developed. QSAR study highlighted that structural features like dissimilar electronegative atoms, quaternary carbon atoms, and CH
Language	English
Publishing date	2024-03-09
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1376507-3
ISSN	1573-501X ; 1381-1991
ISSN (online)	1573-501X
ISSN	1381-1991
DOI	10.1007/s11030-024-10811-1
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Article ; Online: Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation.

Bhattacharjee, Arnab / Kar, Supratik / Ojha, Probir Kumar

International journal of biological macromolecules

2024 Volume 269, Issue Pt 1, Page(s) 131784

Abstract: GRK5 holds a pivotal role in cellular signaling pathways, with its overexpression in cardiomyocytes, neuronal cells, and tumor cells strongly associated with various chronic degenerative diseases, which highlights the urgent need for potential inhibitors. ...

Abstract	GRK5 holds a pivotal role in cellular signaling pathways, with its overexpression in cardiomyocytes, neuronal cells, and tumor cells strongly associated with various chronic degenerative diseases, which highlights the urgent need for potential inhibitors. In this study, multiclass classification-based QSAR models were developed using diverse machine learning algorithms. These models were built from curated compounds with experimentally derived GRK5 inhibitory activity. Additionally, a pharmacophore model was constructed using active compounds from the dataset. Among the models, the SVM-based approach proved most effective and was initially used to screen DrugBank compounds within the applicability domain. Compounds showing significant GRK5 inhibitory potential underwent evaluation for key pharmacophoric features. Prospective compounds were subjected to molecular docking to assess binding affinity towards GRK5's key active site amino acid residues. Stability at the binding site was analyzed through 200 ns molecular dynamics simulations. MM-GBSA analysis quantified individual free energy components contributing to the total binding energy with respect to binding site residues. Metadynamics analysis, including PCA, FEL, and PDF, provided crucial insights into conformational changes of both apo and holo forms of GRK5 at defined energy states. The study identifies DB02844 (S-Adenosyl-1,8-Diamino-3-Thiooctane) and DB13155 (Esculin) as promising GRK5 inhibitors, warranting further in vitro and in vivo validation studies.
Language	English
Publishing date	2024-04-30
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2024.131784
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Article ; Online: Understanding the post-2010 increase in food bank use in England: new quasi-experimental analysis of the role of welfare policy.

Sosenko, Filip / Bramley, Glen / Bhattacharjee, Arnab

BMC public health

2022 Volume 22, Issue 1, Page(s) 1363

Abstract: Background: The number of food banks (charitable outlets of emergency food parcels) and the volume of food distributed by them increased multi-fold in the United Kingdom (UK) since 2010. The overwhelming majority of users of food banks are severely food ...

Abstract	Background: The number of food banks (charitable outlets of emergency food parcels) and the volume of food distributed by them increased multi-fold in the United Kingdom (UK) since 2010. The overwhelming majority of users of food banks are severely food insecure. Since food insecurity implies a nutritionally inadequate diet, and poor dietary intake has been linked to a number of diseases and chronic conditions, the rise in the number of people using food banks is a phenomenon of significant importance for public health. However, there is a shortage of robust, causal statistical analyses of drivers of food bank use, hindering social and political action on alleviating severe food insecurity. Methods: A panel dataset of 325 local authorities in England was constructed, spanning 9 years (2011/12-2019/20). The dataset included information about the volume of parcels and the number of food banks in the Trussell Trust network, as well as economy-related, welfare system-related and housing-related variables. A quasi-experimental approach was employed in the form of a 'first differencing' ecological model, predicting the number of food parcels distributed by food banks in the Trussell Trust network. This neutralised bias from omitting time-constant unobserved confounders. Results: Seven predictors in the model were statistically significant, including four related to the welfare system: the value of the main out-of-work benefit; the roll-out of Universal Credit; benefit sanctions; and the 'bedroom tax' in social housing. Of the remaining three significant predictors, one regarded the 'supply' side (the number of food banks in the area) and two regarded the 'demand' side (the proportion of working age population on out-of-work benefits; the proportion of working age population who were unemployed). Conclusion: The structure of the welfare system has been partly responsible for driving food bank use in the UK since 2011. Severe food insecurity could be alleviated by reforming aspects of the benefit system that have been evidenced to be implicated in the rise in food bank use. More broadly, the findings provide support for 'Health and Health Equity in All Policies' approach to policymaking.
MeSH term(s)	England ; Food ; Food Assistance ; Food Supply ; Humans ; Policy ; Social Welfare
Language	English
Publishing date	2022-07-16
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2041338-5
ISSN	1471-2458 ; 1471-2458
ISSN (online)	1471-2458
ISSN	1471-2458
DOI	10.1186/s12889-022-13738-0
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Book ; Online: DeeBBAA

Bhattacharjee, Arnab / Saha, Tapan K. / Verma, Ashu / Mishra, Sukumar

A benchmark Deep Black Box Adversarial Attack against Cyber-Physical Power Systems

2023

Abstract: An increased energy demand, and environmental pressure to accommodate higher levels of renewable energy and flexible loads like electric vehicles have led to numerous smart transformations in the modern power systems. These transformations make the cyber- ...

Abstract	An increased energy demand, and environmental pressure to accommodate higher levels of renewable energy and flexible loads like electric vehicles have led to numerous smart transformations in the modern power systems. These transformations make the cyber-physical power system highly susceptible to cyber-adversaries targeting its numerous operations. In this work, a novel black box adversarial attack strategy is proposed targeting the AC state estimation operation of an unknown power system using historical data. Specifically, false data is injected into the measurements obtained from a small subset of the power system components which leads to significant deviations in the state estimates. Experiments carried out on the IEEE 39 bus and 118 bus test systems make it evident that the proposed strategy, called DeeBBAA, can evade numerous conventional and state-of-the-art attack detection mechanisms with very high probability.
Keywords	Computer Science - Cryptography and Security ; Electrical Engineering and Systems Science - Systems and Control
Publishing date	2023-03-15
Publishing country	us
Document type	Book ; Online
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Article ; Online: Membrane interaction and disulphide-bridge formation in the unconventional secretion of Tau.

Hellén, Marianna / Bhattacharjee, Arnab / Uronen, Riikka-Liisa / Huttunen, Henri J

Bioscience reports

2021 Volume 41, Issue 8

Abstract: Misfolded, pathological tau protein propagates from cell to cell causing neuronal degeneration in Alzheimer's disease and other tauopathies. The molecular mechanisms of this process have remained elusive. Unconventional secretion of tau takes place via ... ...

Abstract	Misfolded, pathological tau protein propagates from cell to cell causing neuronal degeneration in Alzheimer's disease and other tauopathies. The molecular mechanisms of this process have remained elusive. Unconventional secretion of tau takes place via several different routes, including direct penetration through the plasma membrane. Here, we show that tau secretion requires membrane interaction via disulphide bridge formation. Mutating residues that reduce tau interaction with membranes or formation of disulphide bridges decrease both tau secretion from cells, and penetration through artificial lipid membranes. Our results demonstrate that tau is indeed able to penetrate protein-free membranes in a process independent of active cellular processes and that both membrane interaction and disulphide bridge formation are needed for this process. QUARK-based de novo modelling of the second and third microtubule-binding repeat domains (MTBDs), in which the two cysteine residues of 4R isoforms of tau are located, supports the concept that this region of tau could form transient amphipathic helices for membrane interaction.
MeSH term(s)	Animals ; Cell Line, Tumor ; Cell Membrane/metabolism ; Cysteine ; Disulfides/chemistry ; Disulfides/metabolism ; Humans ; Mice ; Models, Molecular ; Mutation ; Neurons/metabolism ; Protein Conformation, alpha-Helical ; Protein Folding ; Protein Interaction Domains and Motifs ; Secretory Pathway ; Structure-Activity Relationship ; tau Proteins/chemistry ; tau Proteins/genetics ; tau Proteins/metabolism
Chemical Substances	Disulfides ; MAPT protein, human ; tau Proteins ; Cysteine (K848JZ4886)
Language	English
Publishing date	2021-08-19
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	764946-0
ISSN	1573-4935 ; 0144-8463
ISSN (online)	1573-4935
ISSN	0144-8463
DOI	10.1042/BSR20210148
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Article ; Online: xViTCOS: Explainable Vision Transformer Based COVID-19 Screening Using Radiography.

Mondal, Arnab Kumar / Bhattacharjee, Arnab / Singla, Parag / Prathosh, A P

IEEE journal of translational engineering in health and medicine

2021 Volume 10, Page(s) 1100110

Abstract: Objective: ...

Abstract	Objective:
MeSH term(s)	COVID-19/diagnostic imaging ; Deep Learning ; Humans ; Radiography, Thoracic ; SARS-CoV-2 ; X-Rays
Language	English
Publishing date	2021-12-08
Publishing country	United States
Document type	Journal Article
ZDB-ID	2696555-0
ISSN	2168-2372 ; 2168-2372
ISSN (online)	2168-2372
ISSN	2168-2372
DOI	10.1109/JTEHM.2021.3134096
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Article: COVID-19 IMPACTS on DESTITUTION in the UK

Bhattacharjee, Arnab / Lisauskaite, Elena

Natl. Inst. Econ. Rev.

Abstract: We use microsimulation combined with a model of the COVID-19 impacts on individuals and households to obtain projections of households in destitution in the United Kingdom. The projections are estimated at two levels: aggregate quarterly for the UK, for ... ...

Abstract	We use microsimulation combined with a model of the COVID-19 impacts on individuals and households to obtain projections of households in destitution in the United Kingdom. The projections are estimated at two levels: aggregate quarterly for the UK, for all quarters of 2020; and annual for 2020 differentiated by region, sector and household demographics. At the aggregate level, destitution is projected to be about three times higher than the non-COVID counterfactual level in 2020Q2, as well as substantially higher than the non-COVID case for the remainder of the year. This increased destitution is initially largely due to the effect on the self-employed, and as the Furlough scheme is drawn down, also on the unemployed. Impacts upon different regions and sectors vary widely, and so do variations across different household types. The sectors particularly affected are construction and manufacturing, while London and its closely connected regions (South East and the Midlands) are most severely affected. Single adult households suffer the most, and the adverse effects increase with number of children in the household. That the effects upon youth remain high is a particularly worrying sign, and very high increases in destitution are also projected for 25-54 year olds and the elderly (75 years and older). Further, severe adverse effects are projected for sections of society and the economy where multiple impacts are coincident. Robust and sustained mitigation measures are therefore required.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #678848
Database	COVID19

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Article ; Online: Forecasting Novel COVID 19 Virus Effect on Indian Population in Terms of Confirmed, Recovered, Death and Active Cases Using a Classical Data Driven Method in R

Bhattacharjee, Arnab / Chakraborty, Monisha

SSRN Electronic Journal ; ISSN 1556-5068

2020

Keywords	covid19
Language	English
Publisher	Elsevier BV
Publishing country	us
Document type	Article ; Online
DOI	10.2139/ssrn.3597479
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: COVID-19 IMPACTS ON DESTITUTION IN THE UK

Bhattacharjee, Arnab / Lisauskaite, Elena

National Institute Economic Review

2020 Volume 253, Page(s) R77–R85

Abstract	We use microsimulation combined with a model of the COVID-19 impacts on individuals and households to obtain projections of households in destitution in the United Kingdom. The projections are estimated at two levels: aggregate quarterly for the UK, for all quarters of 2020; and annual for 2020 differentiated by region, sector and household demographics. At the aggregate level, destitution is projected to be about three times higher than the non-COVID counterfactual level in 2020Q2, as well as substantially higher than the non-COVID case for the remainder of the year. This increased destitution is initially largely due to the effect on the self-employed, and as the Furlough scheme is drawn down, also on the unemployed. Impacts upon different regions and sectors vary widely, and so do variations across different household types. The sectors particularly affected are construction and manufacturing, while London and its closely connected regions (South East and the Midlands) are most severely affected. Single adult households suffer the most, and the adverse effects increase with number of children in the household. That the effects upon youth remain high is a particularly worrying sign, and very high increases in destitution are also projected for 25–54 year olds and the elderly (75 years and older). Further, severe adverse effects are projected for sections of society and the economy where multiple impacts are coincident. Robust and sustained mitigation measures are therefore required.
Keywords	General Economics, Econometrics and Finance ; covid19
Language	English
Publisher	Cambridge University Press (CUP)
Publishing country	uk
Document type	Article ; Online
ZDB-ID	2043739-0
ISSN	1741-3036 ; 0027-9501
ISSN (online)	1741-3036
ISSN	0027-9501
DOI	10.1017/nie.2020.31
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Article ; Online: HER-096 is a CDNF-derived brain-penetrating peptidomimetic that protects dopaminergic neurons in a mouse synucleinopathy model of Parkinson's disease.

Kulesskaya, Natalia / Bhattacharjee, Arnab / Holmström, Kira M / Vuorio, Päivi / Henriques, Alexandre / Callizot, Noëlle / Huttunen, Henri J

Cell chemical biology

2023 Volume 31, Issue 3, Page(s) 593–606.e9

Abstract: Cerebral dopamine neurotrophic factor (CDNF) is an unconventional neurotropic factor that modulates unfolded protein response (UPR) pathway signaling and alleviates endoplasmic reticulum (ER) stress providing cytoprotective effects in different models of ...

Abstract	Cerebral dopamine neurotrophic factor (CDNF) is an unconventional neurotropic factor that modulates unfolded protein response (UPR) pathway signaling and alleviates endoplasmic reticulum (ER) stress providing cytoprotective effects in different models of neurodegenerative disorders. Here, we developed a brain-penetrating peptidomimetic compound based on human CDNF. This compound called HER-096 shows similar potency and mechanism of action as CDNF, and promotes dopamine neuron survival, reduces α-synuclein aggregation and modulates UPR signaling in in vitro models. HER-096 is metabolically stable and able to penetrate to cerebrospinal (CSF) and brain interstitial fluids (ISF) after subcutaneous administration, with an extended CSF and brain ISF half-life compared to plasma. Subcutaneously administered HER-096 modulated UPR pathway activity, protected dopamine neurons, and reduced α-synuclein aggregates and neuroinflammation in substantia nigra of aged mice with synucleinopathy. Peptidomimetic HER-096 is a candidate for development of a disease-modifying therapy for Parkinson's disease with a patient-friendly route of administration.
MeSH term(s)	Humans ; Mice ; Animals ; Parkinson Disease/drug therapy ; Dopaminergic Neurons ; alpha-Synuclein ; Peptidomimetics/pharmacology ; Peptidomimetics/therapeutic use ; Synucleinopathies ; Brain ; Nerve Growth Factors
Chemical Substances	alpha-Synuclein ; Peptidomimetics ; CDNF protein, human ; Nerve Growth Factors
Language	English
Publishing date	2023-11-30
Publishing country	United States
Document type	Journal Article
ISSN	2451-9448
ISSN (online)	2451-9448
DOI	10.1016/j.chembiol.2023.11.005
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