scholarly journals Using Molecular Modelling to Study Interactions Between Molecules with Biological Activity

10.5772/54007 ◽  
2012 ◽  
Author(s):  
Maria J. R. Yunta
Keyword(s):  
Biological Activity ◽  
Molecular Modelling

scholarly journals Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies

2021 ◽  
Vol 37 (1) ◽  
pp. 151-167
Author(s):  
Mohamed Mokhtar Mohamed Abdelahi ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Karthikeyan Subramani ◽  
El Hassane Anouar ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Modelling ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Synthesis, biological activity and molecular modelling of new trisubstituted 8-azaadenines with high affinity for A1 adenosine receptors

2007 ◽  
Vol 42 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Irene Giorgi ◽  
Anna Maria Bianucci ◽  
Giuliana Biagi ◽  
Oreste Livi ◽  
Valerio Scartoni ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Modelling ◽  
Adenosine Receptors ◽  
High Affinity ◽  
A1 Adenosine Receptors

Purine and deazapurine nucleosides: synthetic approaches, molecular modelling and biological activity

Il Farmaco ◽  
2003 ◽  
Vol 58 (3) ◽  
pp. 193-204 ◽  
Author(s):  
Gloria Cristalli ◽  
Stefano Costanzi ◽  
Catia Lambertucci ◽  
Sara Taffi ◽  
Sauro Vittori ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Modelling ◽  
Synthetic Approaches

Molecular modelling, synthesis and biological activity of methyl 3-methyljasmonate and related derivatives

Tetrahedron ◽  
1997 ◽  
Vol 53 (24) ◽  
pp. 8181-8194 ◽  
Author(s):  
Jane L. Ward ◽  
Paul Gaskin ◽  
Michael H. Beale ◽  
Richard Sessions ◽  
Yasunori Koda ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Modelling

scholarly journals Structure and dynamics of RNA guanine quadruplexes in SARS-CoV-2 genome. Original strategies against emerging viruses

2021 ◽  
Author(s):  
Tom Miclot ◽  
Cecilia Hognon ◽  
Emmanuelle Bignon ◽  
Alessio Terenzi ◽  
Marco Marazzi ◽  
...  
Keyword(s):  
Biological Activity ◽  
Excellent Agreement ◽  
Molecular Modelling ◽  
Viral Protein ◽  
Viral Genome ◽  
Protein Translation ◽  
Multiscale Approach ◽  
Emerging Viruses ◽  
Structure And Dynamics ◽  
The Stability

Guanine quadruplexes (G4) structures in viral genome have a key role in modulating viruses' biological activity. While several DNA G4 structures have been experimentally resolved, RNA G4s are definitely less explored. We report the first calculated G4 structure of the RG-1 RNA sequence of SARS-CoV-2 genome, obtained by using a multiscale approach combining quantum and classical molecular modelling and corroborated by the excellent agreement between the corresponding calculated and experimental circular dichroism spectra. We prove the stability of RG-1 G4 arrangement as well as its interaction with G4 ligands potentially inhibiting viral protein translation.

scholarly journals Synthesis, biological activity and molecular modelling studies of shikimic acid derivatives as inhibitors of the shikimate dehydrogenase enzyme of Escherichia coli

2018 ◽  
Vol 33 (1) ◽  
pp. 397-404 ◽  
Author(s):  
Dulce Catalina Díaz-Quiroz ◽  
César Salvador Cardona-Félix ◽  
José Luis Viveros-Ceballos ◽  
Miguel Angel Reyes-González ◽  
Franciso Bolívar ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Biological Activity ◽  
Molecular Modelling ◽  
Shikimic Acid ◽  
Shikimate Dehydrogenase ◽  
Dehydrogenase Enzyme ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Synthesis, molecular modelling and biological activity of some pyridazinone derivatives as selective human monoamine oxidase-B inhibitors

2020 ◽  
Vol 72 (3) ◽  
pp. 692-704 ◽  
Author(s):  
Zeynep Özdemir ◽  
Mehmet Abdullah Alagöz ◽  
Harun Uslu ◽  
Arzu Karakurt ◽  
Acelya Erikci ◽  
...  
Keyword(s):  
Biological Activity ◽  
Monoamine Oxidase ◽  
Molecular Modelling ◽  
Monoamine Oxidase B ◽  
Pyridazinone Derivatives
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