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  1. Article: Plant‐Based Natural Bioactive Compounds 2,4‐Ditert‐Butylphenolas: A Potential Candidates Against SARS‐Cov‐2019

    Prakash, Palanisamy / Selvam, Kuppusamy / Gayathiri, Ekambaram / Pratheep, Thangaraj / Manivasagaperumal, Rengarajan / Kumaravel, Priya / Balameena, Saravanan

    Energy nexus. 2022 June 16, v. 6

    2022  

    Abstract: The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ... ...

    Abstract The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lantana camara, by evaluating their potential toward new coronaviruses and confirming the findings using molecular docking, ADMET, network analysis and dynamics investigations.. The spike protein receptor binding domain were docked with 25 identified compounds and 2,4-Ditertbutyl-phenol (-6.3kcal/mol) shows highest docking score, its interactions enhances the increase in binding and helps to identify the biological activity. The ADME/toxicity result shows that all the tested compounds can serve as inhibitors of the enzymes CYP1A2 and CYP2D6. In addition, Molecular dynamics simulations studies with reference inhibitors were carried out to test the stability. This study identifies the possible active molecules against the receptor binding domain of spike protein, which can be further exploited for the treatment of novel coronavirus 2019. The results of the toxicity risk for phytocompounds and their active derivatives showed a moderate to good drug score.
    Keywords Lantana camara ; Orthocoronavirinae ; drugs ; energy ; risk ; toxicity
    Language English
    Dates of publication 2022-0616
    Publishing place Elsevier Ltd
    Document type Article
    ISSN 2772-4271
    DOI 10.1016/j.nexus.2022.100080
    Database NAL-Catalogue (AGRICOLA)

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  2. Article ; Online: Plant-Based Natural Bioactive Compounds 2,4-Ditert-Butylphenolas: A Potential Candidates Against SARS-Cov-2019.

    Prakash, Palanisamy / Selvam, Kuppusamy / Gayathiri, Ekambaram / Pratheep, Thangaraj / Manivasagaperumal, Rengarajan / Kumaravel, Priya / Balameena, Saravanan

    Energy nexus

    2022  Volume 6, Page(s) 100080

    Abstract: The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ... ...

    Abstract The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in
    Language English
    Publishing date 2022-05-12
    Publishing country England
    Document type Journal Article
    ISSN 2772-4271
    ISSN (online) 2772-4271
    DOI 10.1016/j.nexus.2022.100080
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: In silico and in vitro approaches to evaluate the bioactivities of Chaetomorpha linum

    Gayathiri, Ekambaram / Mahalakshmi, Periyasamy / Pratheep, Thangaraj / Prakash, Palanisamy / Selvam, Kuppusamy / Manivasagaperumal, Rengarajan / Ragunathan, Manikkavalli Gurunathan / Jayanthi, Jayaprakash / Kumaravel, Priya

    SAAB South African journal of botany. 2022 June 30,

    2022  

    Abstract: Seaweeds are rich in bioactive metabolites that could be used to develop new natural compounds in the pharmaceutical and cosmetic industries. The secondary metabolites, antioxidants, ADMET, Molecular docking and anticancer agents are investigated in the ... ...

    Abstract Seaweeds are rich in bioactive metabolites that could be used to develop new natural compounds in the pharmaceutical and cosmetic industries. The secondary metabolites, antioxidants, ADMET, Molecular docking and anticancer agents are investigated in the present study. The current research shows that seaweed, Chaetomorpha linum is vital source of natural antioxidants, which confirmed by free radical scavenging activity, DPPH, total phenolic and flavonoid content. The enzyme maximum inhibition of Glutathione respectively. It is noteworthy that glucoside action is dominant over the amylase enzyme. The anti-cancer activity of ethanol extracts showed the IC₅₀ values 72.8 μg/mL⁻¹ for MCF-7, respectively. The identified phytocompound absorption, distribution, metabolism and excretion assessed by SWISS ADME/T, it provides information about Human intestinal absorption and blood–brain barrier permeability. In addition, phytocompounds interaction with protein was confirmed by molecular docking. The protein 3ERT interaction of compounds 3 (-7.97 kcal/mol), compound 4 (-8.36 kcal/mol) and compound 2 (2,4-Di-tert-butylphenol -6.96 kcal/mol) provides high binding energy in comparison to other proteins. Hence, the present studies indicate that antioxidant, anti- diabetic and anticancer activity of ethanol extract as an alternative to the existing therapeutic approach to diabetic and cancer through a systematic in vitro and in silico approaches supplementing the findings.
    Keywords Chaetomorpha ; absorption ; amylases ; antineoplastic activity ; blood-brain barrier ; computer simulation ; energy ; ethanol ; excretion ; flavonoids ; free radicals ; glucosides ; glutathione ; humans ; intestinal absorption ; macroalgae ; metabolism ; permeability ; secondary metabolites ; therapeutics
    Language English
    Dates of publication 2022-0630
    Publishing place Elsevier B.V.
    Document type Article
    Note Pre-press version
    ZDB-ID 2126918-X
    ISSN 0254-6299
    ISSN 0254-6299
    DOI 10.1016/j.sajb.2022.06.067
    Database NAL-Catalogue (AGRICOLA)

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  4. Article ; Online: Computational approaches for modeling and structural design of biological systems: A comprehensive review.

    Gayathiri, Ekambaram / Prakash, Palanisamy / Kumaravel, Priya / Jayaprakash, Jayanthi / Ragunathan, Manikkavalli Gurunathan / Sankar, Sharmila / Pandiaraj, Saravanan / Thirumalaivasan, Natesan / Thiruvengadam, Muthu / Govindasamy, Rajakumar

    Progress in biophysics and molecular biology

    2023  Volume 185, Page(s) 17–32

    Abstract: The convergence of biology and computational science has ushered in a revolutionary era, revolutionizing our understanding of biological systems and providing novel solutions to global problems. The field of genetic engineering has facilitated the ... ...

    Abstract The convergence of biology and computational science has ushered in a revolutionary era, revolutionizing our understanding of biological systems and providing novel solutions to global problems. The field of genetic engineering has facilitated the manipulation of genetic codes, thus providing opportunities for the advancement of innovative disease therapies and environmental enhancements. The emergence of bio-molecular simulation represents a significant advancement in this particular field, as it offers the ability to gain microscopic insights into molecular-level biological processes over extended periods. Biomolecular simulation plays a crucial role in advancing our comprehension of organismal mechanisms by establishing connections between molecular structures, interactions, and biological functions. The field of computational biology has demonstrated its significance in deciphering intricate biological enigmas through the utilization of mathematical models and algorithms. The process of decoding the human genome has resulted in the advancement of therapies for a wide range of genetic disorders, while the simulation of biological systems contributes to the identification of novel pharmaceutical compounds. The potential of biomolecular simulation and computational biology is vast and limitless. As the exploration of the underlying principles that govern living organisms progresses, the potential impact of this understanding on cancer treatment, environmental restoration, and other domains is anticipated to be transformative. This review examines the notable advancements achieved in the field of computational biology, emphasizing its potential to revolutionize the comprehension and enhancement of biological systems.
    MeSH term(s) Humans ; Models, Biological ; Computational Biology/methods ; Computer Simulation ; Models, Theoretical ; Genetic Engineering
    Language English
    Publishing date 2023-10-09
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 209302-9
    ISSN 1873-1732 ; 0079-6107
    ISSN (online) 1873-1732
    ISSN 0079-6107
    DOI 10.1016/j.pbiomolbio.2023.08.002
    Database MEDical Literature Analysis and Retrieval System OnLINE

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