The page is constantly under reconstruction...

 

Research gate project: ESIPT, and Fluoroborates - theory and experiment, see NSF project H09/39; 2016

 

Linked to the currently running

 

Former NSF project: H19/53 - 2017, Novel Intramolecular Proton Transfer

Heterocyclic Luminophores and Their Complexes for Modern Biomedicine

Contract # ДН 19/11, Dec. 10, 2017; Coordinator: Assoc. Prof. Dr. Snezhana Bakalova

 

 

Present NSF Contract # КП-06-Н59/1, 15.11.2021; Coordinator: Assoc. Prof. Dr. Snezhana Bakalova

 

 

First project Participants:

 

Prof. Vanya Kurteva

Assoc. Prof. Irena Philipova

Assoc. Prof. Vanya Mantareva

Assoc. Prof. Ivan Angelov

Prof. Jose Kaneti

Dr. Nadezhda Tabakova

Meliha Aliosman

Nina Stoyanova

Vera Assenova

Prof. Han Zuilhof (WUR, NL)  

Prof. George Miloshev

Prof. Milena Georgieva

Dr. Dessislava Staneva

Borislava Boteva

Bela Vasileva

,

 

Some ESIPT capable heterocyclic luminophores, used in the project

Obvious ESIPT candidates among the above molecules are only 1 and 2. 3 and 4 are internally hydrogen bound

even in their ground electronic states, while 5 and 6 are problematic. Nevertheless, the shown molecules are biologically

active due to a mechanism not involving hydrogen bonding. Literature data shows that this activity is possibly related to

association of quinazoline derivatives to specific nucleic acid secondary structures, guanine quadruplexes.

 

Our article on the above hypothesis has been published in BBA-General subjects.

Two model drawings of a G4 complex with schizocommunin, molecule 3 above:

Our own computational and literature biological data are summarized in the following Table. Compound numbering is taken from the above Scheme, and the published article.

 

 

A presentation on the 13th European Conference on Computational and Theoretical Chemistry

(EuCo-CTC 2021):recorded on the YouTube.

 

A couple of other presentations e.g. on the Canarias by Milena introduce ligand affinity A(L.G4),

E(L) + E(G4) = E(L.G4) + A(L.G4),

from the computed energies E of ligands L, G4 quadruplexes, and their complexes L.G4 to show the following relationship:

 

QUARFLOXIN CX-3543: A(L) = -57.3 kcal/mol.............................UNDER Clinical trials

Compound P0108610048 from Otavachemicals: A(L) = -56.7 kcal/mol.......Prospective

Compound P0107740028 from Otavachemicals: A(L) = -42/7 kcal/mol.......Trash...

Also see Lecture Notes in Computer Science, 2022, 13346, pp. 1–11

 

We are about to yield to the QSAR temptation... and below is the graph we got.

QUARFLOXIN, with IC(50) in the nanomoles, should be to the far bottom left of the graph...

 

 

 

To some of us, it is a first: the open access paper

molecules-1945904; doi: 10.3390/molecules27217577

 

followed by Molecules 2023, 28(16), 6109, doi: 10.3390/molecules28166109 from the new project

 

 

Moreover, we also won another NSF grant to this end!:-)

Project ID: КП-06-Н59/1, 15.11.2021

 

... on G4-ligand conformations ...

 

 

and RECOGNITION...

 

 

This is a link, where a further direction of G-quadruplex thought might be discussed: in a special issue of IJMS, IF = 5.924 (2020 Journal Citation Reports)

 

Return to starting page or to the IOCCP home page.