First project Participants:

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

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

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...

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