LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 10 of total 37

Search options

  1. Article: Mushrooms are potential foods against cancer: identified by molecular docking and molecular dynamics simulation

    Debnath, Sudhan / Sen, Debanjan

    Natural product research. 2022 May 23, v. 36, no. 10

    2022  

    Abstract: Epidermal Growth Factor Receptor (EGFR) is a promising drug target for the discovery of cancer chemotherapeutics. EGFR tyrosine kinase inhibitors become resistant due to mutation after a certain period of clinical application. The objective of the ... ...

    Abstract Epidermal Growth Factor Receptor (EGFR) is a promising drug target for the discovery of cancer chemotherapeutics. EGFR tyrosine kinase inhibitors become resistant due to mutation after a certain period of clinical application. The objective of the present study is to identify edible mushrooms as EGFR inhibitors. Structure-based VS of mushroom compounds using Autodock Vina in PyRx, re-docking of top scored hits using Autodock 4.2 were performed. Molecular dynamics (MD) was carried out with top hits to investigate the dynamic nature of the active site followed by MMPBSA binding energy calculation and ADME study. Analysis of MD results revealed the stability of Ag_76, Ag_77, Ag_88 and Ag_340 in the active site of EGFR as potential binders. Comparison of docking and MD results with known inhibitors also claimed the effectiveness of these hits. The sources of these potential hits are Polyozellus multiplex, Sarcodon imbricatus, and Cortinarius purpurascens, which may be effective as anti-cancer food after in vitro studies.
    Keywords Cortinarius ; Sarcodon ; active sites ; drug therapy ; drugs ; energy ; epidermal growth factor receptors ; molecular dynamics ; mushrooms ; mutation ; research ; tyrosine
    Language English
    Dates of publication 2022-0523
    Size p. 2604-2609.
    Publishing place Taylor & Francis
    Document type Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2021.1912041
    Database NAL-Catalogue (AGRICOLA)

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  2. Article ; Online: Mushrooms are potential foods against cancer: identified by molecular docking and molecular dynamics simulation.

    Debnath, Sudhan / Sen, Debanjan

    Natural product research

    2021  Volume 36, Issue 10, Page(s) 2604–2609

    Abstract: Epidermal Growth Factor Receptor (EGFR) is a promising drug target for the discovery of cancer chemotherapeutics. EGFR tyrosine kinase inhibitors become resistant due to mutation after a certain period of clinical application. The objective of the ... ...

    Abstract Epidermal Growth Factor Receptor (EGFR) is a promising drug target for the discovery of cancer chemotherapeutics. EGFR tyrosine kinase inhibitors become resistant due to mutation after a certain period of clinical application. The objective of the present study is to identify edible mushrooms as EGFR inhibitors. Structure-based VS of mushroom compounds using Autodock Vina in PyRx, re-docking of top scored hits using Autodock 4.2 were performed. Molecular dynamics (MD) was carried out with top hits to investigate the dynamic nature of the active site followed by MMPBSA binding energy calculation and ADME study. Analysis of MD results revealed the stability of Ag_76, Ag_77, Ag_88 and Ag_340 in the active site of EGFR as potential binders. Comparison of docking and MD results with known inhibitors also claimed the effectiveness of these hits. The sources of these potential hits are
    MeSH term(s) Agaricales/chemistry ; ErbB Receptors/metabolism ; Functional Food ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Neoplasms ; Protein Kinase Inhibitors/pharmacology
    Chemical Substances Protein Kinase Inhibitors ; ErbB Receptors (EC 2.7.10.1)
    Language English
    Publishing date 2021-05-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2021.1912041
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  3. Article: Identification of phytoconstituents from

    Sarkar, Alekhya / Debnath, Sudhan / Das Chowdhury, Bipul / Ghosh, Rajat / Debnath, Bimal

    In silico pharmacology

    2024  Volume 12, Issue 1, Page(s) 18

    Abstract: According to WHO, antibiotic resistance is one of the biggest healthcare challenges to the global community. Therefore, it is absolutely essential to discover new antibiotics to address the challenge. ...

    Abstract According to WHO, antibiotic resistance is one of the biggest healthcare challenges to the global community. Therefore, it is absolutely essential to discover new antibiotics to address the challenge.
    Language English
    Publishing date 2024-03-22
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2702993-1
    ISSN 2193-9616
    ISSN 2193-9616
    DOI 10.1007/s40203-024-00196-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  4. Article: Potential peptidyl arginine deiminase type 4 inhibitors from

    Roy Chowdhury, Debashis / Ghosh, Rajat / Debnath, Sudhan / Bhaumik, Samhita

    In silico pharmacology

    2023  Volume 11, Issue 1, Page(s) 13

    Abstract: The World Health Organization estimates that more than 23 million individuals worldwide suffer from rheumatoid arthritis (RA), a chronic systemic autoimmune disease and experts predict that the number of RA patients may double by 2030. A substantial ... ...

    Abstract The World Health Organization estimates that more than 23 million individuals worldwide suffer from rheumatoid arthritis (RA), a chronic systemic autoimmune disease and experts predict that the number of RA patients may double by 2030. A substantial portion of RA patients do not respond effectively to the treatment that are already available therefore there is an urgent need of innovative new drugs. Over the past several years, Peptidyl Arginine Deiminase Type 4 (PAD4) receptors have become potential therapeutic targets for the treatment of RA. The main objective of the present study is to identify potential PAD4 inhibitors from edible fruits
    Supplementary information: The online version contains supplementary material available at 10.1007/s40203-023-00147-3.
    Language English
    Publishing date 2023-05-02
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2702993-1
    ISSN 2193-9616
    ISSN 2193-9616
    DOI 10.1007/s40203-023-00147-3
    Database MEDical Literature Analysis and Retrieval System OnLINE

    Full text online

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  5. Article: Phytochemicals of Zingiberaceae family exhibit potentiality against SARS-CoV-2 main protease identified by a rational computer-aided drug design

    Debnath, Sudhan / Bhaumik, Samhita / Sen, Debanjan / Debnath, Bimal

    Natural product research. 2022 Sept. 1, v. 36, no. 17

    2022  

    Abstract: Coronavirus disease 2019 (COVID-19) has created huge social, economic and human health crises globally. Discovery of specific drugs has become a new challenge to the researcher. Structure-based virtual-screening of our in-house databank containing1102 ... ...

    Abstract Coronavirus disease 2019 (COVID-19) has created huge social, economic and human health crises globally. Discovery of specific drugs has become a new challenge to the researcher. Structure-based virtual-screening of our in-house databank containing1102 phytochemicals of Zingiberaceae family was performed with main protease(Mᵖʳᵒ), a crucial enzyme of SARS-CoV-2. Rigorous docking and ADME study of top-scored twenty hits resulted from VS was performed. Then 100 ns molecular dynamics followed by MMPBSA binding free energy(ΔGbᵢₙd) calculation of A280 and KZ133 was also performed. These two hits showed good interactions with crucial amino acid residues of Mᵖʳᵒ HIS-41 and CYS-145, excellent ADME properties, fair ΔGbᵢₙd values (> ‒188.03 kj/mol), and average protein-ligand complex RMSD < apo-protein RMSD. Therefore, the seed extracts of Alpinia blepharocalyx and rhizome extracts Kaempferia angustifolia containing A280 and KZ133, respectively, may be useful against COVID-19 after the proper biological screening. These two novel scaffolds could be exploited as potent SARS-CoV-2-Mᵖʳᵒ inhibitors.
    Keywords Alpinia ; Blepharocalyx ; COVID-19 infection ; Gibbs free energy ; Kaempferia angustifolia ; Severe acute respiratory syndrome coronavirus 2 ; amino acids ; databases ; drug design ; human health ; molecular dynamics ; phytochemicals ; proteinases ; research ; researchers ; rhizomes
    Language English
    Dates of publication 2022-0901
    Size p. 4557-4562.
    Publishing place Taylor & Francis
    Document type Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2021.1994563
    Database NAL-Catalogue (AGRICOLA)

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  6. Article ; Online: Phytochemicals of Zingiberaceae family exhibit potentiality against SARS-CoV-2 main protease identified by a rational computer-aided drug design.

    Debnath, Sudhan / Bhaumik, Samhita / Sen, Debanjan / Debnath, Bimal

    Natural product research

    2021  Volume 36, Issue 17, Page(s) 4563–4568

    Abstract: Coronavirus disease 2019 (COVID-19) has created huge social, economic and human health crises globally. Discovery of specific drugs has become a new challenge to the researcher. Structure-based virtual-screening of our in-house databank containing1102 ... ...

    Abstract Coronavirus disease 2019 (COVID-19) has created huge social, economic and human health crises globally. Discovery of specific drugs has become a new challenge to the researcher. Structure-based virtual-screening of our in-house databank containing1102 phytochemicals of Zingiberaceae family was performed with main protease(M
    MeSH term(s) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Coronavirus 3C Proteases ; Cysteine Endopeptidases ; Drug Design ; Humans ; Molecular Docking Simulation ; Phytochemicals/pharmacology ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; SARS-CoV-2 ; Viral Nonstructural Proteins ; Zingiberaceae/metabolism
    Chemical Substances Antiviral Agents ; Phytochemicals ; Protease Inhibitors ; Viral Nonstructural Proteins ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Language English
    Publishing date 2021-10-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2021.1994563
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  7. Article ; Online: Bis-indolylation of aldehydes and ketones using silica-supported FeCl

    Deb, Barnali / Debnath, Sudhan / Chakraborty, Ankita / Majumdar, Swapan

    RSC advances

    2021  Volume 11, Issue 49, Page(s) 30827–30839

    Abstract: We report herein an operationally simple, efficient and versatile procedure for the synthesis of bis- ... ...

    Abstract We report herein an operationally simple, efficient and versatile procedure for the synthesis of bis-indolylmethanes
    Language English
    Publishing date 2021-09-16
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d1ra05679d
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  8. Article ; Online: Potentiality of

    Sen, Debanjan / Bhaumik, Samhita / Debnath, Pradip / Debnath, Sudhan

    Journal of biomolecular structure & dynamics

    2021  Volume 40, Issue 16, Page(s) 7517–7534

    Abstract: Coronavirus disease 2019 (COVID-19) has created a global human health crisis and economic setbacks. Lack of specific therapeutics and limited treatment options against COVID-19 has become a new challenge to identify potential hits in order to develop new ...

    Abstract Coronavirus disease 2019 (COVID-19) has created a global human health crisis and economic setbacks. Lack of specific therapeutics and limited treatment options against COVID-19 has become a new challenge to identify potential hits in order to develop new therapeutics. One of the crucial life cycle enzymes of SARS-CoV-2 is main protease (M
    MeSH term(s) COVID-19/drug therapy ; Coronavirus 3C Proteases ; Cysteine Endopeptidases/chemistry ; Drug Design ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Moringa oleifera/metabolism ; Protease Inhibitors/chemistry ; SARS-CoV-2 ; Viral Nonstructural Proteins/chemistry
    Chemical Substances Protease Inhibitors ; Viral Nonstructural Proteins ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Language English
    Publishing date 2021-03-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2021.1898475
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  9. Article: Bis-indolylation of aldehydes and ketones using silica-supported FeCl₃: molecular docking studies of bisindoles by targeting SARS-CoV-2 main protease binding sites

    Deb, Barnali / Debnath, Sudhan / Chakraborty, Ankita / Majumdar, Swapan

    RSC advances. 2021 Sept. 16, v. 11, no. 49

    2021  

    Abstract: We report herein an operationally simple, efficient and versatile procedure for the synthesis of bis-indolylmethanes via the reaction of indoles with aldehydes or ketones in the presence of silica-supported ferric chloride under grindstone conditions. ... ...

    Abstract We report herein an operationally simple, efficient and versatile procedure for the synthesis of bis-indolylmethanes via the reaction of indoles with aldehydes or ketones in the presence of silica-supported ferric chloride under grindstone conditions. The prepared supported catalyst was characterized by SEM and EDX spectroscopy. The present protocol has several advantages such as shorter reaction time, high yield, avoidance of using harmful organic solvents during the reaction and tolerance of a wide range of functional groups. Molecular docking studies targeted toward the binding site of SARS-CoV-2 main protease (3CLᵖʳᵒ or Mᵖʳᵒ) enzymes were investigated with the synthesized bis-indoles. Our study revealed that some of the synthesized compounds have potentiality to inhibit the SARS-CoV-2 Mᵖʳᵒ enzyme by interacting with key amino acid residues of the active sites via hydrophobic as well as hydrogen bonding interactions.
    Keywords Severe acute respiratory syndrome coronavirus 2 ; amino acids ; catalysts ; energy-dispersive X-ray analysis ; ferric chloride ; hydrogen ; hydrophobicity ; indoles ; proteinases
    Language English
    Dates of publication 2021-0916
    Size p. 30827-30839.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ISSN 2046-2069
    DOI 10.1039/d1ra05679d
    Database NAL-Catalogue (AGRICOLA)

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  10. Article: In Silico Identification of Potential Inhibitors of ADP-Ribose Phosphatase of SARS-CoV-2 nsP3 by Combining E-Pharmacophore- and Receptor-Based Virtual Screening of Database.

    Debnath, Pradip / Debnath, Bimal / Bhaumik, Samhita / Debnath, Sudhan

    ChemistrySelect

    2020  Volume 5, Issue 30, Page(s) 9388–9398

    Abstract: The recently emerged 2019 Novel Coronavirus (SARS-CoV-2) and associated COVID-19 disease cause serious or even fatal respiratory tract infection. Observing the spread, illness and death caused by COVID-19, the World Health Organization (WHO) declared ... ...

    Abstract The recently emerged 2019 Novel Coronavirus (SARS-CoV-2) and associated COVID-19 disease cause serious or even fatal respiratory tract infection. Observing the spread, illness and death caused by COVID-19, the World Health Organization (WHO) declared COVID-19 a pandemic. To date, there is no approved therapeutics or effective treatment available to combat the outbreak. This urgent situation is pressing the world to respond with development of novel vaccine or a small molecule therapeutics for SARS-CoV-2. In line with these efforts, the structure of several proteins of SARS-CoV-2 has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. In this paper, we aim to find out the small molecule inhibitors for ADP-ribose phosphatase of SARS-CoV-2. In order to identify potential inhibitors, we applied sequential E-pharmacophore and structure-based virtual screening (VS) of MolPort database containing 113687 number of commercially available natural compounds using Glide module. Six potential inhibitors having admirable XP glide score range from -11.009 to -14.684 kcal/mol and good binding affinity towards active sites were identified. All the molecules are commercially available for further characterization and development by scientific community. The
    Keywords covid19
    Language English
    Publishing date 2020-08-11
    Publishing country Germany
    Document type Journal Article
    ISSN 2365-6549
    ISSN 2365-6549
    DOI 10.1002/slct.202001419
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

To top