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  1. Article ; Online: Repurposing medicinal compounds for blood cancer treatment.

    McCabe, Bronagh / Liberante, Fabio / Mills, Ken I

    Annals of hematology

    2015  Volume 94, Issue 8, Page(s) 1267–1276

    Abstract: ... combined with a huge demand in blood cancer for new therapeutic treatments have led many to consider ... the method of drug repurposing. Finding new therapeutic indications for already established drug substances ... is known as redirecting, repositioning, reprofiling, or repurposing of drugs. Off-patent and ...

    Abstract Drug development is being continuously scrutinised for its lack of productivity. Novel drug development is associated with high costs, high failure rates and lengthy development process. These downfalls combined with a huge demand in blood cancer for new therapeutic treatments have led many to consider the method of drug repurposing. Finding new therapeutic indications for already established drug substances is known as redirecting, repositioning, reprofiling, or repurposing of drugs. Off-patent and on-patent drugs can be screened for additional targets and new indications thus bringing them to clinical trials at a faster pace. This approach offers smaller research groups, such as those that are academic based, into the drug development industry. Drug repurposing can make use of previously published data concerning dosage, toxicology and mechanism of activity.
    MeSH term(s) Animals ; Antineoplastic Agents/administration & dosage ; Benzamides/administration & dosage ; Drug Delivery Systems/methods ; Drug Delivery Systems/trends ; Drug Repositioning/methods ; Drug Repositioning/trends ; Hematologic Neoplasms/diagnosis ; Hematologic Neoplasms/drug therapy ; Humans ; Imatinib Mesylate ; Piperazines/administration & dosage ; Pyrimidines/administration & dosage ; Treatment Outcome
    Chemical Substances Antineoplastic Agents ; Benzamides ; Piperazines ; Pyrimidines ; Imatinib Mesylate (8A1O1M485B)
    Language English
    Publishing date 2015-08
    Publishing country Germany
    Document type Journal Article ; Review
    ZDB-ID 1064950-5
    ISSN 1432-0584 ; 0939-5555 ; 0945-8077
    ISSN (online) 1432-0584
    ISSN 0939-5555 ; 0945-8077
    DOI 10.1007/s00277-015-2412-1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Uh III Zs.181: Show issues Location:
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    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: Imidazole and Biphenyl Derivatives as Anti-cancer Agents for Glioma Therapeutics: Computational Drug Repurposing Strategy.

    Murali, Poornimaa / Karuppasamy, Ramanathan

    Anti-cancer agents in medicinal chemistry

    2023  Volume 23, Issue 9, Page(s) 1085–1101

    Abstract: ... of the blood-brain barrier remain the major limitations of the treatment procedures using these inhibitors.: Objective ... strategies for the treatment of glioma. Few inhibitors, such as ivosidenib and vorasidenib, have been ... coefficient (Tc) calculations were initially used to retrieve compounds with structurally similar scaffolds ...

    Abstract Background: Targeting mutated isocitrate dehydrogenase 1 (mIDH1) is one of the key therapeutic strategies for the treatment of glioma. Few inhibitors, such as ivosidenib and vorasidenib, have been identified as selective inhibitors of mIDH1. However, dose-dependent toxicity and limited brain penetration of the blood-brain barrier remain the major limitations of the treatment procedures using these inhibitors.
    Objective: In the present study, computational drug repurposing strategies were employed to identify potent mIDH1- specific inhibitors from the 11,808 small molecules listed in the DrugBank repository.
    Methods: Tanimoto coefficient (Tc) calculations were initially used to retrieve compounds with structurally similar scaffolds to ivosidenib. The resultant compounds were then subjected to molecular docking to discriminate the binders from the non-binders. The binding affinities and pharmacokinetic properties of the screened compounds were examined using prime Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) and QikProp algorithm, respectively. The conformational stability of these molecules was validated using 100 ns molecular dynamics simulation.
    Results: Together, these processes led to the identification of three-hit molecules, namely DB12001, DB08026, and DB03346, as potential inhibitors of the mIDH1 protein. Of note, the binding free energy calculations and MD simulation studies emphasized the greater binding affinity and structural stability of the hit compounds towards the mIDH1 protein.
    Conclusion: The collective evidence from our study indicates the activity of DB12001 against recurrent glioblastoma, which, in turn, highlights the accuracy of our adapted strategy. Hence, we hypothesize that the identified lead molecules could be translated for the development of mIDH1 inhibitors in the near future.
    MeSH term(s) Humans ; Molecular Docking Simulation ; Drug Repositioning ; Neoplasm Recurrence, Local ; Antineoplastic Agents/pharmacology ; Imidazoles ; Glioma/drug therapy ; Molecular Dynamics Simulation
    Chemical Substances diphenyl (2L9GJK6MGN) ; Antineoplastic Agents ; Imidazoles
    Language English
    Publishing date 2023-01-21
    Publishing country Netherlands
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2217610-X
    ISSN 1875-5992 ; 1871-5206
    ISSN (online) 1875-5992
    ISSN 1871-5206
    DOI 10.2174/1871520623666230125090815
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 5583: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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