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  1. Article ; Online: Synthesis and Evaluation of Ivacaftor Derivatives with Reduced Lipophilicity

    Melissa Iazzi / Phillip Junor / Jitesh Doshi / Saujanya Acharya / Roxana Sühring / Russell D. Viirre / Gagan D. Gupta

    ACS Omega, Vol 8, Iss 48, Pp 45606-

    2023  Volume 45615

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2023-11-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Elevated Fibrinogen Level Reduces Therapeutic Efficiency of AD Drugs: Biophysical Insights into the Interaction of FDA-Approved Cholinesterase Inhibitors with Human Fibrinogen.

    Baruah, Prayasee / Paul, Debojit / Doshi, Jitesh / Mitra, Sivaprasad

    The journal of physical chemistry. B

    2021  Volume 126, Issue 1, Page(s) 30–43

    Abstract: Despite being the second most abundant protein in blood plasma, reports on the interaction of drugs with fibrinogen (FIB) are relatively scarce. The effect of FIB on the therapeutic potency of four FDA-approved Alzheimer's disease drugs, namely, tacrine ( ...

    Abstract Despite being the second most abundant protein in blood plasma, reports on the interaction of drugs with fibrinogen (FIB) are relatively scarce. The effect of FIB on the therapeutic potency of four FDA-approved Alzheimer's disease drugs, namely, tacrine (TAC), donepezil (DON), eserine (ESE), and huperzine (HUP), was investigated through a combination of different in vitro and in silico experiments. The efficiency of the drugs in inhibiting the activity of acetylcholinesterase (AChE) was significantly reduced in the presence of FIB. This effect was even found to be more substantial than that for the most abundant plasma protein, human serum albumin (HSA). For example, the relative change in IC
    MeSH term(s) Acetylcholinesterase ; Alzheimer Disease ; Cholinesterase Inhibitors/pharmacology ; Fibrinogen ; Humans ; Pharmaceutical Preparations ; Tacrine/pharmacology
    Chemical Substances Cholinesterase Inhibitors ; Pharmaceutical Preparations ; Tacrine (4VX7YNB537) ; Fibrinogen (9001-32-5) ; Acetylcholinesterase (EC 3.1.1.7)
    Language English
    Publishing date 2021-12-29
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.1c07495
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Molecular docking analysis of arjunolic acid from

    Hazarika, Lima / Sen, Supriyo / Doshi, Jitesh

    Bioinformation

    2021  Volume 17, Issue 11, Page(s) 949–958

    Abstract: Apo lipoprotein-E (APOE) encoded by APOE gene, is a plasma glycoprotein of 34.15 kDa and has a significant genetic association in coronary artery disease (CAD) progression. The silent epidemic of different cardiovascular diseases including CAD challenges ...

    Abstract Apo lipoprotein-E (APOE) encoded by APOE gene, is a plasma glycoprotein of 34.15 kDa and has a significant genetic association in coronary artery disease (CAD) progression. The silent epidemic of different cardiovascular diseases including CAD challenges novel therapeutic alternatives to prevent to treat chronic conditions of the disease and its associated complications. It is believed that natural phyto compounds and extracts have been a potential source of treating health conditions and have been practiced since several decades. The aim of the study is to identify phyto compounds having significant cardio protective activity targeting APOE4. Since protein-ligand interactions play a leading role in structure-based drug design, with the help of molecular docking, we selected 20 phyto chemicals present in different plants and investigated their binding affinity against targeted APOE isoforms. Among all selected phytoc ompounds, arjunolic acid, from Terminalia arjuna plant was found as promising candidate for developing therapeutic against APOE4 activated CAD. Findings from the present work could be further studied for clinical evaluations on human to adopt strategies and reduce the prevalence and mortality. Arjunolic acid derivatives can be used as a source of new medication or development of novel compounds in the treatment of CAD.
    Language English
    Publishing date 2021-11-30
    Publishing country Singapore
    Document type Journal Article
    ZDB-ID 2203786-X
    ISSN 0973-2063
    ISSN 0973-2063
    DOI 10.6026/97320630017949
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Synthesis and Evaluation of Ivacaftor Derivatives with Reduced Lipophilicity.

    Iazzi, Melissa / Junor, Phillip / Doshi, Jitesh / Acharya, Saujanya / Sühring, Roxana / Viirre, Russell D / Gupta, Gagan D

    ACS omega

    2023  Volume 8, Issue 48, Page(s) 45606–45615

    Abstract: Mutations in the unique ATP-binding cassette anion channel, the cystic fibrosis conductance regulator (CFTR), lead to the inherited fatal disease known as cystic fibrosis (CF). Ivacaftor enhances channel gating of CFTR by stabilizing its open state and ... ...

    Abstract Mutations in the unique ATP-binding cassette anion channel, the cystic fibrosis conductance regulator (CFTR), lead to the inherited fatal disease known as cystic fibrosis (CF). Ivacaftor enhances channel gating of CFTR by stabilizing its open state and has been approved as monotherapy for CF patients with CFTR gating mutations (e.g., G551D) and as part of combination therapy with lumacaftor for CFTR folding mutations (e.g., ΔF508). However, in the latter context, ivacaftor may destabilize folding-rescued ΔF508-CFTR and membrane-associated proteins and attenuate lumacaftor pharmacotherapy. Here, we tested the hypothesis that the high lipophilicity of ivacaftor may contribute to this effect. We describe the synthesis of three glutamic acid ivacaftor derivatives with reduced lipophilicity that bear different charges at neutral pH (compounds
    Language English
    Publishing date 2023-11-25
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c05839
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Elevated Fibrinogen Level Reduces Therapeutic Efficiency of AD Drugs: Biophysical Insights into the Interaction of FDA-Approved Cholinesterase Inhibitors with Human Fibrinogen

    Baruah, Prayasee / Paul, Debojit / Doshi, Jitesh / Mitra, Sivaprasad

    Journal of physical chemistry. 2021 Dec. 29, v. 126, no. 1

    2021  

    Abstract: Despite being the second most abundant protein in blood plasma, reports on the interaction of drugs with fibrinogen (FIB) are relatively scarce. The effect of FIB on the therapeutic potency of four FDA-approved Alzheimer’s disease drugs, namely, tacrine ( ...

    Abstract Despite being the second most abundant protein in blood plasma, reports on the interaction of drugs with fibrinogen (FIB) are relatively scarce. The effect of FIB on the therapeutic potency of four FDA-approved Alzheimer’s disease drugs, namely, tacrine (TAC), donepezil (DON), eserine (ESE), and huperzine (HUP), was investigated through a combination of different in vitro and in silico experiments. The efficiency of the drugs in inhibiting the activity of acetylcholinesterase (AChE) was significantly reduced in the presence of FIB. This effect was even found to be more substantial than that for the most abundant plasma protein, human serum albumin (HSA). For example, the relative change in IC₅₀ for TAC was found to be 65% in 10 μM FIB as opposed to 43% in the presence of 250 μM HSA. The relative trend of modulation in AChE activity showed consistency with the binding efficiency of the drugs and FIB. The sequestration of drugs in FIB, therefore reducing the availability of free drugs in solution, was identified to be the primary cause for the decrease in the AChE inhibition potency. This study aims to establish FIB as a vital component, while considering the therapeutic effectiveness of different newly developed AChE inhibitors.
    Keywords acetylcholinesterase ; blood plasma ; cholinesterase ; computer simulation ; fibrinogen ; human serum albumin ; humans ; physical chemistry ; therapeutics
    Language English
    Dates of publication 2021-1229
    Size p. 30-43.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1520-5207
    DOI 10.1021/acs.jpcb.1c07495
    Database NAL-Catalogue (AGRICOLA)

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  6. Article ; Online: PDZscape: a comprehensive PDZ-protein database.

    Doshi, Jitesh / Kuppili, Raja Reddy / Gurdasani, Siddharth / Venkatakrishnan, Navneet / Saxena, Amit / Bose, Kakoli

    BMC bioinformatics

    2018  Volume 19, Issue 1, Page(s) 160

    Abstract: PDZ-containing proteins comprise one of the most widely distributed protein families playing major role in localization and membrane receptor clustering. They are hence important regulators of signal transduction in cellular pathways. Although knowledge ... ...

    Abstract PDZ-containing proteins comprise one of the most widely distributed protein families playing major role in localization and membrane receptor clustering. They are hence important regulators of signal transduction in cellular pathways. Although knowledge on these proteins has increased exponentially, the existing database 'PDZBase' is limited by presence of only 339 proteins as it dates back to 2004 when very little data was available. Thus, lack of exclusive information on this protein family led us to develop PDZscape. 'PDZscape' encompasses the complete available information on 58,648 PDZ-containing proteins with their known and putative binding partners on one platform. It has a user-friendly web interface that can be easily queried with external protein identifiers. With unique integration of prominent databases including NCBI, UniProtKB, Swiss-Prot, Pubmed, PDB, STRING, IntAct, KEGG, Pfam and Protein Mutant Database, it provides detailed information on PDZ interactome apart from the customized BLAST option. Most importantly, this database encompasses the mutations and diseases associated with PDZ containing proteins manually curated by our group, thus making it a comprehensive compilation. It also features tools to query the database using sequence (PDZ-Blast) and to find if protein of interest is a PDZ-binding protein. PDZscape is freely available at http://www.actrec.gov.in:8080/pdzscape .
    MeSH term(s) Databases, Protein ; Humans ; PDZ Domains ; Software ; Statistics as Topic ; User-Computer Interface
    Language English
    Publishing date 2018-04-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 2041484-5
    ISSN 1471-2105 ; 1471-2105
    ISSN (online) 1471-2105
    ISSN 1471-2105
    DOI 10.1186/s12859-018-2156-8
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: PDZscape

    Jitesh Doshi / Raja Reddy Kuppili / Siddharth Gurdasani / Navneet Venkatakrishnan / Amit Saxena / Kakoli Bose

    BMC Bioinformatics, Vol 19, Iss 1, Pp 1-

    a comprehensive PDZ-protein database

    2018  Volume 6

    Abstract: Abstract PDZ-containing proteins comprise one of the most widely distributed protein families playing major role in localization and membrane receptor clustering. They are hence important regulators of signal transduction in cellular pathways. Although ... ...

    Abstract Abstract PDZ-containing proteins comprise one of the most widely distributed protein families playing major role in localization and membrane receptor clustering. They are hence important regulators of signal transduction in cellular pathways. Although knowledge on these proteins has increased exponentially, the existing database ‘PDZBase’ is limited by presence of only 339 proteins as it dates back to 2004 when very little data was available. Thus, lack of exclusive information on this protein family led us to develop PDZscape. ‘PDZscape’ encompasses the complete available information on 58,648 PDZ-containing proteins with their known and putative binding partners on one platform. It has a user-friendly web interface that can be easily queried with external protein identifiers. With unique integration of prominent databases including NCBI, UniProtKB, Swiss-Prot, Pubmed, PDB, STRING, IntAct, KEGG, Pfam and Protein Mutant Database, it provides detailed information on PDZ interactome apart from the customized BLAST option. Most importantly, this database encompasses the mutations and diseases associated with PDZ containing proteins manually curated by our group, thus making it a comprehensive compilation. It also features tools to query the database using sequence (PDZ-Blast) and to find if protein of interest is a PDZ-binding protein. PDZscape is freely available at http://www.actrec.gov.in:8080/pdzscape.
    Keywords PDZ-domain ; Protein-protein interactions ; PDZ-proteins ; Database ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Biology (General) ; QH301-705.5
    Language English
    Publishing date 2018-04-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Simultaneous Gene Selection and Cancer Classification using Chemical Reaction Optimization

    Jitesh Doshi / Mahesh Chindhe / Yogesh Kharche / Shameek Ghosh / Jayaraman Valadi

    Lecture Notes in Engineering and Computer Science, Vol 2211, Iss 1, Pp 219-

    2014  Volume 223

    Keywords Electronic computers. Computer science ; QA75.5-76.95 ; Instruments and machines ; QA71-90 ; Mathematics ; QA1-939 ; Science ; Q
    Language English
    Publishing date 2014-07-01T00:00:00Z
    Publisher Newswood and International Association of Engineers
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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