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  1. Article ; Online: Unifying

    Das, Subham / Mondal, Pinku Prasad / Dhibar, Amit / Ruth, Aan / Sahoo, Basudev

    Organic letters

    2024  

    Abstract: We describe an organophotoredox-catalyzed ... ...

    Abstract We describe an organophotoredox-catalyzed sp
    Language English
    Publishing date 2024-04-22
    Publishing country United States
    Document type Journal Article
    ISSN 1523-7052
    ISSN (online) 1523-7052
    DOI 10.1021/acs.orglett.4c01270
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Sparse multiway canonical correlation analysis for multimodal stroke recovery data.

    Das, Subham / West, Franklin D / Park, Cheolwoo

    Biometrical journal. Biometrische Zeitschrift

    2024  Volume 66, Issue 2, Page(s) e2300037

    Abstract: Conventional canonical correlation analysis (CCA) measures the association between two datasets and identifies relevant contributors. However, it encounters issues with execution and interpretation when the sample size is smaller than the number of ... ...

    Abstract Conventional canonical correlation analysis (CCA) measures the association between two datasets and identifies relevant contributors. However, it encounters issues with execution and interpretation when the sample size is smaller than the number of variables or there are more than two datasets. Our motivating example is a stroke-related clinical study on pigs. The data are multimodal and consist of measurements taken at multiple time points and have many more variables than observations. This study aims to uncover important biomarkers and stroke recovery patterns based on physiological changes. To address the issues in the data, we develop two sparse CCA methods for multiple datasets. Various simulated examples are used to illustrate and contrast the performance of the proposed methods with that of the existing methods. In analyzing the pig stroke data, we apply the proposed sparse CCA methods along with dimension reduction techniques, interpret the recovery patterns, and identify influential variables in recovery.
    MeSH term(s) Animals ; Swine ; Genomics/methods ; Canonical Correlation Analysis ; Stroke ; Algorithms
    Language English
    Publishing date 2024-02-17
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 131640-0
    ISSN 1521-4036 ; 0323-3847 ; 0006-3452
    ISSN (online) 1521-4036
    ISSN 0323-3847 ; 0006-3452
    DOI 10.1002/bimj.202300037
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 1267: Show issues

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  3. Article ; Online: Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis.

    Das, Subham / Halder, Debojyoti / Jeyaprakash, R S

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–23

    Abstract: Hepatocellular carcinoma (HCC) is one of the most deadly disorders, with a relative survival rate of 36% in the last 5 years. After an extensive literature survey and pathophysiology analysis, PI3Kα was found to be a promising biological target as PIK3CA ...

    Abstract Hepatocellular carcinoma (HCC) is one of the most deadly disorders, with a relative survival rate of 36% in the last 5 years. After an extensive literature survey and pathophysiology analysis, PI3Kα was found to be a promising biological target as PIK3CA gene upregulation was observed in HCC, resulting in the loss of apoptosis of cells, which leads to uncontrollable growth and proliferation. Due to superior selectivity and promising therapeutic activity, the PI3K-targeted molecule library was selected, and the ligand preparation was executed. The study mainly focused on e-pharmacophore development, virtual screening and receptor-ligand docking analysis. Then, MMGBSA and ADME prediction analysis was performed with the top 10 molecules; for further analysis of ligand-receptor binding affinity at the catalytic binding site, induced fit docking was performed with the top two molecules. The analysis of quantum chemical stability descriptors, i.e., frontier molecular orbital analysis, was performed followed by molecular dynamics simulation of 100 ns to better understand the ligand-receptor binding. In this study, water map analysis played a significant role in the hit optimization and analysis of the thermodynamic properties of the receptor-ligand complex. The two hit molecules K894-1435 and K894-1045 represented superior docking scores, enhanced stability, and inhibitory action targeting Valine 851 amino acid residue at the catalytic binding site. Hence, the study has significance for the quest for selective PI3Kα inhibitors through the process of hit-to-lead optimization.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2024-01-10
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2300131
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  4. Article ; Online: Targeting Staphylococcal Cell-Wall Biosynthesis Protein FemX Through Steered Molecular Dynamics and Drug-Repurposing Approach.

    Rahman, Shakilur / Nath, Subham / Mohan, Utpal / Das, Amit Kumar

    ACS omega

    2023  Volume 8, Issue 32, Page(s) 29292–29301

    Abstract: Staphylococcus ... ...

    Abstract Staphylococcus aureus
    Language English
    Publishing date 2023-08-02
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c02691
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: The Spectrum of Clinical Manifestations of Serious Human Parvovirus B19 Infection in Children without any Underlying Diseases- A Case Series

    Subham Bhattacharya / Mrinal Kanti Das / Supratim Datta

    Journal of Clinical and Diagnostic Research, Vol 17, Iss 5, Pp SR06-SR

    2023  Volume 07

    Abstract: Human Parvovirus B19 causes mild to life-threatening illnesses, especially in immunosuppressed individuals. In the immunocompetent individuals, the severe spectrum of clinical manifestations of the virus infection is not widely known. This case series ... ...

    Abstract Human Parvovirus B19 causes mild to life-threatening illnesses, especially in immunosuppressed individuals. In the immunocompetent individuals, the severe spectrum of clinical manifestations of the virus infection is not widely known. This case series presents the spectrum of clinical manifestations of serious Parvovirus B19 infection in children without any chronic haematological or immunodeficiency disease. This series is about a total of 12 children who were positive for Parvovirus Immunoglobulin M (IgM) antibody and the age range was between 1-12 years. Fever, fatigue, and arthritis were the most common manifestations. Pure red cell aplasia, the specific manifestation of Parvovirus infection, was seen only in one-third of patients. All the children were treated with Intravenous Immunoglobulin (IVIG) along with supportive therapy. All except one had a successful recovery.
    Keywords hepatosplenomegaly ; immunocompetent ; paediatric ; tachypnoea ; Medicine ; R
    Subject code 610
    Language English
    Publishing date 2023-05-01T00:00:00Z
    Publisher JCDR Research and Publications Private Limited
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Electronic structure study of dual-doped II-VI semiconductor quantum dots towards single-source white light emission.

    Mondal, Payel / Sathiyamani, Sowmeya / Das, Subham / Viswanatha, Ranjani

    Nanoscale

    2023  Volume 15, Issue 37, Page(s) 15288–15297

    Abstract: Single-source white light emitting colloidal semiconductor quantum dots (QDs) is one of the most exciting and promising high-quality solid-state light sources to meet the current global demand for sustainable resources. While most of the previous methods ...

    Abstract Single-source white light emitting colloidal semiconductor quantum dots (QDs) is one of the most exciting and promising high-quality solid-state light sources to meet the current global demand for sustainable resources. While most of the previous methods involve dual (green-red) emissive nanostructures coated on blue LEDs to achieve white light, this work describes a single-source white light emitter of robust and superior quality using dual-doping. A modified synthesis method for intense white light emitting Cu, Mn dual-doped ZnSe QDs is engineered such that the extent of doping and concentration of ligands can alter their electronic structures. This is then customized to obtain various types of white light emissions ranging from warm white to cool white. Further, the composition-driven change in the electronic structure of the host QDs is exploited to achieve emission tunability over the entire visible range.
    Language English
    Publishing date 2023-09-29
    Publishing country England
    Document type Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d3nr03542e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations.

    Halder, Debojyoti / Das, Subham / Jeyaprakash, R S

    Molecular diversity

    2023  

    Abstract: Non-small cell lung cancer (NSCLC) is a widespread and often aggressive form of cancer affecting people worldwide. PIK3CA missense mutations play a significant role in the progression of growth factor signaling in cancer, making PI3Kα an important ... ...

    Abstract Non-small cell lung cancer (NSCLC) is a widespread and often aggressive form of cancer affecting people worldwide. PIK3CA missense mutations play a significant role in the progression of growth factor signaling in cancer, making PI3Kα an important biological target for inhibition against NSCLC. Natural product molecules with PI3Kα inhibitory activity are promising therapeutic agents for the treatment of NSCLC, owing to their selectivity and potentially lower toxicity compared to synthetic compounds. To discover new natural product molecules, we integrated ligand-based virtual screening with structure-based virtual screening. We developed a multi-ligand pharmacophore hypothesis, validated it with 3D Field-based QSAR, and screened a Natural-Product-Based Library (ChemDiv) containing 3601 molecules. After initial screening, 137 hit molecules were generated and further screened using the extra precision (XP) Glide docking protocol. The best ten molecules were selected for free binding energy (ΔG) analysis using MMGBSA and ADME predictions. For further optimization, the top four hits were subjected to induced fit docking (IFD), quantum chemical descriptors analysis by Frontier Molecular Orbital (FMO) studies, and a 100 ns molecular dynamics (MD) simulation. The compounds-S721-1955, CM4579-5085, S721-1963, and S721-1999-exhibited better results than the PI3Kα selective inhibitor alpelisib. In silico prediction analysis of S721-1955 and alpelisib revealed that the former exhibited superior selectivity theoretically, as evidenced by its higher affinity for the target protein. The selective natural product molecule identified in this study holds promise as a potential anti-cancer drug against NSCLC in the near future, but further in vitro and in vivo studies are necessary to confirm its efficacy.
    Language English
    Publishing date 2023-09-15
    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/s11030-023-10727-2
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  8. Article ; Online: An insight into structure-activity relationship of naturally derived biological macromolecules for the treatment of Alzheimer's disease: a review.

    Halder, Debojyoti / Das, Subham / Joseph, Alex

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–17

    Abstract: Alzheimer's disease (AD) is a neurological disorder that affects millions of people worldwide. There are currently no cures for AD, although various drugs are used to manage the symptoms and reduce the disease's progression. AChE inhibitors such as ... ...

    Abstract Alzheimer's disease (AD) is a neurological disorder that affects millions of people worldwide. There are currently no cures for AD, although various drugs are used to manage the symptoms and reduce the disease's progression. AChE inhibitors such as rivastigmine, donepezil, galantamine, and the NMDA glutamate receptor antagonist memantine are currently FDA-approved drugs used in the treatment of AD. Recently, naturally derived biological macromolecules have shown promising results in the treatment of AD. Several biological macromolecules derived from natural sources are in various stages of preclinical and clinical trials. During the literature search, it was observed that there is a lack of a comprehensive review that particularly focuses on the role of naturally derived biological macromolecules (protein, carbohydrates, lipids, and nucleic acids) in the treatment of AD and the structure-activity relationship (SAR) approach for understanding the medicinal chemistry perspective. This review focuses on the SAR and probable mechanisms of action of biological macromolecules derived from natural sources for the treatment of AD, including peptides, proteins, enzymes, and polysaccharides. The paper further addresses the therapeutic possibilities of monoclonal antibodies, enzymes, and vaccines for the treatment of AD. Overall, the review provides insight into the SAR of naturally derived biological macromolecules in the treatment of AD. The ongoing research in this field holds great promise for the future development of AD treatment and provides hope for individuals affected by this devastating disease.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2023-06-28
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2230279
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  9. Article ; Online: Visible-Light-Photocatalyzed Dicarbofunctionalization of Conjugated Alkenes with Ketone-Based Dihydroquinazolinones.

    Mondal, Pinku Prasad / Das, Subham / Venugopalan, Sreelakshmi / Krishnan, Malavika / Sahoo, Basudev

    Organic letters

    2023  Volume 25, Issue 9, Page(s) 1441–1446

    Abstract: A visible-light-photocatalyzed 1,2-arylalkylation ... ...

    Abstract A visible-light-photocatalyzed 1,2-arylalkylation of
    Language English
    Publishing date 2023-02-23
    Publishing country United States
    Document type Journal Article
    ISSN 1523-7052
    ISSN (online) 1523-7052
    DOI 10.1021/acs.orglett.3c00175
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Co(II) Acetate-Assisted Direct Synthesis of Acyl Hydrazones from Acyl Hydrazides under Mild Conditions.

    Pal, Adwitiya / Das, Krishna Mohan / Sau, Subham / Thakur, Arunabha

    Chemistry, an Asian journal

    2023  Volume 18, Issue 22, Page(s) e202300755

    Abstract: Acyl hydrazones are a class of synthetically important organic compounds that are recurrently in high demand for synthesis and use in various fields of chemistry and biology. We report the first Co(II) catalyzed one-component one-pot sustainable ... ...

    Abstract Acyl hydrazones are a class of synthetically important organic compounds that are recurrently in high demand for synthesis and use in various fields of chemistry and biology. We report the first Co(II) catalyzed one-component one-pot sustainable synthesis of acyl hydrazones only from acyl hydrazides under mild reaction conditions. Traditional and contemporary methodologies use two components (usually acyl hydrazides and aldehydes/ketones/alcohols/styrene) as the coupling partners. Our protocol, on the other hand, involves the in situ generation of aldehyde intermediate (detected by gas chromatography) from the acyl hydrazide, which then undergoes condensation with another molecule of the same acyl hydrazide in the same pot to yield acyl hydrazones in presence of mild base K
    Language English
    Publishing date 2023-10-24
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2233006-9
    ISSN 1861-471X ; 1861-4728
    ISSN (online) 1861-471X
    ISSN 1861-4728
    DOI 10.1002/asia.202300755
    Database MEDical Literature Analysis and Retrieval System OnLINE

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