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  1. Article ; Online: First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy.

    Pal, Arun K / Datta, Ayan

    The Journal of chemical physics

    2024  Volume 160, Issue 16

    Abstract: In photodynamic therapy (PDT) treatment, heavy-atom-free photosensitizers (PSs) are a great source of singlet oxygen photosensitizer. Reactive oxygen species (ROS) are produced by an energy transfer from the lowest energy triplet excited state to the ... ...

    Abstract In photodynamic therapy (PDT) treatment, heavy-atom-free photosensitizers (PSs) are a great source of singlet oxygen photosensitizer. Reactive oxygen species (ROS) are produced by an energy transfer from the lowest energy triplet excited state to the molecular oxygen of cancer cells. To clarify the photophysical characteristics in the excited states of a few experimentally identified thionated (>C=S) molecules and their oxygenated congeners (>C=O), a quantum chemical study is conducted. This study illustrates the properties of the excited states in oxygen congeners that render them unsuitable for PDT treatment. Concurrently, a hierarchy is presented based on the utility of the lowest-energy triplet excitons of thionated compounds. Their non-radiative decay rates are calculated for reverse-ISC and inter-system crossover (ISC) processes. In addition, the vibronic importance of C=O and C=S bonds is clarified by the computation of the Huang-Rhys factor, effective vibrational mode, and reorganization energy inside the Marcus-Levich-Jörtner system. ROS generation in thionated PSs exceeds their oxygen congeners as kf ≪ kISC, where radiative decay rate is designated as kf. As a result, the current work offers a calculated strategy for analyzing the effectiveness of thionated photosensitizers in PDT.
    MeSH term(s) Photosensitizing Agents/chemistry ; Photosensitizing Agents/pharmacology ; Singlet Oxygen/chemistry ; Photochemotherapy ; Quantum Theory
    Chemical Substances Photosensitizing Agents ; Singlet Oxygen (17778-80-2)
    Language English
    Publishing date 2024-04-29
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0196557
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  2. Article ; Online: Pressure Induced Alteration and Stabilization of Intermolecular Stacking in Square-planar Osmium tetracarbonyl.

    Das, Shovan / Pal, Arun K / Datta, Ayan

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2024  Volume 25, Issue 5, Page(s) e202300720

    Abstract: Osmium carbonyls are well known to form stable 18-electron complexes like Os(CO) ...

    Abstract Osmium carbonyls are well known to form stable 18-electron complexes like Os(CO)
    Language English
    Publishing date 2024-02-12
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202300720
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  3. Article ; Online: Spin Alternation Rule in USCF for Through-Bond Magnetic Coupling─A New Look: Why and When Does It Arise and How To See It.

    Datta, Sambhu N / Pal, Arun K

    The journal of physical chemistry. A

    2022  Volume 126, Issue 15, Page(s) 2309–2318

    Abstract: This work takes a new look at the spin alternation rule in unrestricted self-consistent-field (USCF) calculations in terms of structural characteristics such as periodicity, impurity location, and Coulomb exchange. For clarity, the systems considered are ...

    Abstract This work takes a new look at the spin alternation rule in unrestricted self-consistent-field (USCF) calculations in terms of structural characteristics such as periodicity, impurity location, and Coulomb exchange. For clarity, the systems considered are biradicals produced from linear conjugated hydrocarbons. Both site-parametrized Hamiltonian models for theoretical analysis and spin unrestricted density functional theory (DFT) calculations are used. Theoretical analysis leads to the following conclusions: (1) The diradical state is an excited state of a linear chain of
    Language English
    Publishing date 2022-04-08
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.1c10251
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  4. Article ; Online: Variation in Catalytic Efficacies of a 2D pH-Stable MOF by Altering Activation Methods.

    Behera, Janaki / Pal, Arun / Sahoo, Rupam / Das, Madhab C

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2024  , Page(s) e202400375

    Abstract: Although it is well-known that the Lewis acidity of Metal-Organic Frameworks (MOFs) can effectively enhance their catalytic activity in organic transformations, access to these Lewis-acidic sites remains a key hurdle to widespread applications of Lewis- ... ...

    Abstract Although it is well-known that the Lewis acidity of Metal-Organic Frameworks (MOFs) can effectively enhance their catalytic activity in organic transformations, access to these Lewis-acidic sites remains a key hurdle to widespread applications of Lewis-acidic catalysis by MOFs. Easy accessibility of strong Lewis acidic sites onto 2D MOFs by using proper activation methods can be a cornerstone in attaining desired catalytic performance. Herein, we report a new 2D chemically stable MOF, IITKGP-60, which displayed excellent framework robustness over a wide pH range (2-12). Benefiting from the abundant open metal sites (OMSs) and framework robustness, the catalytic activity of the developed material was explored in one-pot three-component Strecker reaction and Knoevenagel condensation reaction. Moreover, the developed catalyst is superior in catalyzing the reactions involving sterically hindered substrate (1-naphthaldehyde) with high turnover number. A comparative catalytic study was conducted using different activation methods (chloroform and methanol exchanged activated samples), highlighting the significant effect of activation methods on its catalytic performances. The sustainable synthetic pathway under solvent-free conditions for a broad scope of substrates using low catalyst loading and excellent recyclability made the developed pH-stable framework a promising heterogeneous catalyst.
    Language English
    Publishing date 2024-04-15
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202400375
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  5. Article ; Online: Cell-Type-Dependent Recruitment Dynamics of FUS Protein at Laser-Induced DNA Damage Sites.

    Niu, Yu / Pal, Arun / Szewczyk, Barbara / Japtok, Julia / Naumann, Marcel / Glaß, Hannes / Hermann, Andreas

    International journal of molecular sciences

    2024  Volume 25, Issue 6

    Abstract: Increased signs of DNA damage have been associated to aging and neurodegenerative diseases. DNA damage repair mechanisms are tightly regulated and involve different pathways depending on cell types and proliferative vs. postmitotic states. Amongst them, ... ...

    Abstract Increased signs of DNA damage have been associated to aging and neurodegenerative diseases. DNA damage repair mechanisms are tightly regulated and involve different pathways depending on cell types and proliferative vs. postmitotic states. Amongst them, fused in sarcoma (FUS) was reported to be involved in different pathways of single- and double-strand break repair, including an early recruitment to DNA damage. FUS is a ubiquitously expressed protein, but if mutated, leads to a more or less selective motor neurodegeneration, causing amyotrophic lateral sclerosis (ALS). Of note, ALS-causing mutation leads to impaired DNA damage repair. We thus asked whether FUS recruitment dynamics differ across different cell types putatively contributing to such cell-type-specific vulnerability. For this, we generated engineered human induced pluripotent stem cells carrying wild-type FUS-eGFP and analyzed different derivatives from these, combining a laser micro-irradiation technique and a workflow to analyze the real-time process of FUS at DNA damage sites. All cells showed FUS recruitment to DNA damage sites except for hiPSC, with only 70% of cells recruiting FUS. In-depth analysis of the kinetics of FUS recruitment at DNA damage sites revealed differences among cellular types in response to laser-irradiation-induced DNA damage. Our work suggests a cell-type-dependent recruitment behavior of FUS during the DNA damage response and repair procedure. The presented workflow might be a valuable tool for studying the proteins recruited at the DNA damage site in a real-time course.
    MeSH term(s) Humans ; Amyotrophic Lateral Sclerosis/metabolism ; RNA-Binding Protein FUS/genetics ; RNA-Binding Protein FUS/metabolism ; Induced Pluripotent Stem Cells/metabolism ; DNA Damage ; Mutation
    Chemical Substances RNA-Binding Protein FUS ; FUS protein, human
    Language English
    Publishing date 2024-03-20
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms25063526
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  6. Article: MAPT Mutations V337M and N297K Alter Organelle Trafficking in Frontotemporal Dementia Patient-Specific Motor Neurons.

    Hartmann, Christiane / Anskat, Marie / Ehrlich, Marc / Sterneckert, Jared / Pal, Arun / Hermann, Andreas

    Biomedicines

    2024  Volume 12, Issue 3

    Abstract: Frontotemporal dementia (FTD) is a neurodegenerative disease characterized by the progressive loss of neurons mainly in the frontal and temporal lobes of the brain. Mutations (e.g., V337M, N297K) in the microtubule-associated protein TAU (MAPT) are ... ...

    Abstract Frontotemporal dementia (FTD) is a neurodegenerative disease characterized by the progressive loss of neurons mainly in the frontal and temporal lobes of the brain. Mutations (e.g., V337M, N297K) in the microtubule-associated protein TAU (MAPT) are responsible 5-20% of familial FTD cases and have been associated with defects in organelle trafficking that plays a critical role in the proper function of cells, including transport of essential molecules and degradation of waste products. Due to the critical role of TAU mutations in microtubule stabilization and organelle transportation, it is of great interest to study these molecular mechanisms to develop effective therapeutic strategies. Therefore, herein, we analyzed mitochondrial and lysosomal trafficking in disease-specific spinal motor neurons by using live cell imaging in undirected (uncompartmentalized) and directed (compartmentalized) cell culture systems. While V337M neurons only expressed 3R TAU, the N297K mutant neurons expressed both 3R and 4R TAU. Axonal trafficking was affected differentially in V337M and N297 MAPT mutated neurons. These findings suggest that the MAPT mutations V337M and N297K impaired axon physiology differentially, which highlights the need for mutation- and/or 3R/4R TAU-specific therapeutic approaches.
    Language English
    Publishing date 2024-03-13
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2720867-9
    ISSN 2227-9059
    ISSN 2227-9059
    DOI 10.3390/biomedicines12030641
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  7. Article ; Online: Redox-Triggered Activation of Heavy-Atom-Free Photosensitizer and Implications in Targeted Photodynamic Therapy.

    Banerjee, Tanushri / Dan, Krishna / Pal, Arun K / Bej, Raju / Datta, Ayan / Ghosh, Suhrit

    ACS macro letters

    2023  Volume 12, Issue 7, Page(s) 928–934

    Abstract: A strategy for a redox-activatable heavy-atom-free photosensitizer (PS) based on thiolated naphthalimide has been demonstrated. The PS exhibits excellent reactive oxygen species (ROS) generation in the monomeric state. However, when encapsulated in a ... ...

    Abstract A strategy for a redox-activatable heavy-atom-free photosensitizer (PS) based on thiolated naphthalimide has been demonstrated. The PS exhibits excellent reactive oxygen species (ROS) generation in the monomeric state. However, when encapsulated in a disulfide containing bioreducible amphiphilic triblock copolymer aggregate (polymersome), the PS exhibits aggregation in the confined hydrophobic environment, which results in a smaller exciton exchange rate between the singlet and triplet excited states (TDDFT studies), and consequently, the ROS generation ability of the PS was almost fully diminished. Such a PS (in the dormant state)-loaded redox-responsive polymersome showed excellent cellular uptake and intracellular release of the PS in its active form, which enabled cell killing upon light irradiation due to ROS generation. In a control experiment involving aggregates of a similar block copolymer, but lacking the bioreducible disulfide linkage, no intracellular reactivation of the PS was noticed, highlighting the importance of stimuli-responsive polymer assemblies in the area of targeted photodynamic therapy.
    MeSH term(s) Photosensitizing Agents/pharmacology ; Reactive Oxygen Species ; Polymers/chemistry ; Photochemotherapy ; Disulfides/chemistry ; Oxidation-Reduction
    Chemical Substances Photosensitizing Agents ; Reactive Oxygen Species ; Polymers ; Disulfides
    Language English
    Publishing date 2023-06-28
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 2161-1653
    ISSN (online) 2161-1653
    DOI 10.1021/acsmacrolett.3c00249
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  8. Article ; Online: Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines-Quinoline-Cl Conjugates.

    Dey, Suvendu / Pal, Arun K / Upadhyay, Manoj / Datta, Ayan / Ray, Debdas

    The journal of physical chemistry. B

    2023  Volume 127, Issue 45, Page(s) 9833–9840

    Abstract: Triplet energy harvesting via thermally activated delayed fluorescence (TADF) from pure organic systems has attracted great attention in organic light-emitting diodes, sensing, and photocatalysis. However, the realization of thermally enhanced ... ...

    Abstract Triplet energy harvesting via thermally activated delayed fluorescence (TADF) from pure organic systems has attracted great attention in organic light-emitting diodes, sensing, and photocatalysis. However, the realization of thermally enhanced phosphorescence (TEP)-guided efficient TADF with a high rate of reverse intersystem crossing (
    Language English
    Publishing date 2023-11-01
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.3c06274
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  9. Article: Ultrafast symmetry-breaking charge separation in Perylenemonoimide-embedded multichromophores: impact of regioisomerism.

    Roy, Rupam / Chawla, Sakshi / Sharma, Vikas / Pal, Arun K / Silori, Yogita / Datta, Ayan / De, Arijit K / Koner, Apurba Lal

    Chemical science

    2024  Volume 15, Issue 17, Page(s) 6363–6377

    Abstract: Symmetry-breaking charge separation (SB-CS) has recently evolved as an emerging concept offering its potential to the latest generation of organic photovoltaics. However there are several concerns that need to be addressed to reach the state-of-the-art ... ...

    Abstract Symmetry-breaking charge separation (SB-CS) has recently evolved as an emerging concept offering its potential to the latest generation of organic photovoltaics. However there are several concerns that need to be addressed to reach the state-of-the-art in SB-CS chemistry, for instance, the desirable molecular geometry, interchromophoric distance and extent of electronic coupling. To shed light on those features, it is reported herein, that
    Language English
    Publishing date 2024-03-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d3sc05325c
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  10. Article: Isolation and molecular characterization of multidrug‑resistant

    Jaiswal, Anugya / Khan, Aquib / Yogi, Akanksha / Singh, Sweta / Pal, Arun Kumar / Soni, Ramendra / Tripathi, Pooja / Lal, Jonathan A / Tripathi, Vijay

    3 Biotech

    2024  Volume 14, Issue 4, Page(s) 107

    Abstract: Antibiotics in animal farms play a significant role in the proliferation and spread of antibiotic-resistant genes (ARGs) and antibiotic-resistant bacteria (ARB). The dissemination of antibiotic resistance from animal facilities to the nearby environment ... ...

    Abstract Antibiotics in animal farms play a significant role in the proliferation and spread of antibiotic-resistant genes (ARGs) and antibiotic-resistant bacteria (ARB). The dissemination of antibiotic resistance from animal facilities to the nearby environment has become an emerging concern. The present study was focused on the isolation and molecular identification of
    Supplementary information: The online version contains supplementary material available at 10.1007/s13205-024-03950-7.
    Language English
    Publishing date 2024-03-10
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2600522-0
    ISSN 2190-5738 ; 2190-572X
    ISSN (online) 2190-5738
    ISSN 2190-572X
    DOI 10.1007/s13205-024-03950-7
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