A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma

Guaitoli, Valentina; Alvarez-Ginarte, Yoanna María; Montero‐Cabrera, Luis A.; Bencomo-Martínez, Alberto; Badel, Yoana Pérez; Giorgetti, Alejandro; Suku, Eda

doi:10.1007/s00894-020-04470-w

Cited by 3 publications

(2 citation statements)

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“…It has been assessed that almost one-third of the best-selling therapeutics contains fused heterocyclic structures [ 4 ]. Among the N -heterocycles, imidazopyrazine structures [ 5 – 6 ], derived from amalgamation of privileged imidazole and pyrazine pharmacophores, are well represented in the area of medicinal chemistry since they possess pharmacological properties as mammalian target of rapamycin (mTOR) inhibitors [ 7 ], adenosine triphosphate (ATP) competitive inhibitors of the insuline-like growth factor 1 (IGF-1) receptor related to Ewing sarcoma [ 8 ], IGF-1 receptor inhibitors [ 9 ] or act as ligands on corticotropin releasing hormone (CRH) [ 10 ], γ-aminobutyric acid (GABA) [ 11 ] and melanocortin receptors [ 12 ].…”

Section: Introductionmentioning

confidence: 99%

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals

Mari,

De Crescentini,

Favi

et al. 2024

Beilstein J. Org. Chem.

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Section: Introductionmentioning

confidence: 99%

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals

Mari,

De Crescentini,

Favi

et al. 2024

Beilstein J. Org. Chem.

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“…The Laboratory was founded as a group of basic sciences for doctoral training and the development of computational and theoretical chemistry methods. At present, this group is active[21,22] conducting researches on structure-biological activity relationship, pharma design, molecular dynamics and excited state molecular orbital theory. This group has graduated 22 PhD since 1990 and has hundreds of publications.…”

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confidence: 99%

Achievement and challenges of the Cuban Science, Technology, and Innovation System: A perspective on computational science

Gulín-González

2021

Int J of Quantum Chemistry

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An appropriate arranging of science, technology, and innovation systems (STIS) becomes essential for emerging countries. A good management of the system allows a more efficient use of the natural and human resources and a better answer to global challenges. Data about the Cuban Science, Technology, and Innovation System (CSTIS) and its characteristics are rare in the literature. This Perspective introduces a general landscape about the growth of the CSTIS focused on the development of computational sciences and its relation to the biotechnological and pharma technologies. General features, main results, and challenges of the CSTIS system are presented here. On the other hand, growth of computational sciences is crucial because they allow to save material and human resources, energy and time, and their progress become critical as a support of the applied research, mostly in the field of the biotechnology and pharma industry. In this paper, the most relevant Cuban groups that perform research in computational chemistry, computational physics and bioinformatics are reported. According to my opinion, the training of new professionals in transdisciplinary fields (like bioinformatics), new technological infrastructure available and the accumulated experience of the computational research groups is a good platform to think about a promising future of these sciences and their contribution to the Cuban economy and society. Cuba's experiences in the management of the STIS may be very useful for emerging countries, especially those with low financial resources.

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Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations

et al. 2022

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A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma

Cited by 3 publications

References 49 publications

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals

Achievement and challenges of the Cuban Science, Technology, and Innovation System: A perspective on computational science

Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations

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A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma

Cited by 3 publications

References 49 publications

Challenge N- versus O-six-membered annulation: FeCl3-catalyzed synthesis of heterocyclic N,O-aminals

Challenge N- versus O-six-membered annulation: FeCl3-catalyzed synthesis of heterocyclic N,O-aminals

Achievement and challenges of the Cuban Science, Technology, and Innovation System: A perspective on computational science

Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations

Contact Info

Product

Resources

About

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals

Challenge N- versus O-six-membered annulation: FeCl₃-catalyzed synthesis of heterocyclic N,O-aminals