In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Dihydrofolate Reductase Inhibitors: The Pharmacophore as a Guide for Co-Crystal Screening, published in 2021, which mentions a compound: 1452-77-3, mainly applied to crystal screening dihydrofolate reductase inhibitor pharmacophore trimethoprim pyrimethamine pyridinecarboxamide; 2,4-diaminopyrimidine; caffeine; co-crystal screening; dihydrofolate reductase inhibitors; pharmacophore; pyridinecarboxamides; pyrimethamine; theophylline; trimethoprim, Related Products of 1452-77-3.
In this work, co-crystal screening was carried out for two important dihydrofolate reductase (DHFR) inhibitors, trimethoprim (TMP) and pyrimethamine (PMA), and for 2,4-diaminopyrimidine (DAP), which is the pharmacophore of these active pharmaceutical ingredients (API). The isomeric pyridinecarboxamides and two xanthines, theophylline (THEO) and caffeine (CAF), were used as co-formers in the same exptl. conditions, in order to evaluate the potential for the pharmacophore to be used as a guide in the screening process. In silico co-crystal screening was carried out using BIOVIA COSMOquick and exptl. screening was performed by mechanochem. and supported by (solid + liquid) binary phase diagrams, IR spectroscopy (FTIR) and X-ray powder diffraction (XRPD). The in silico prediction of low propensities for DAP, TMP and PMA to co-crystallize with pyridinecarboxamides was confirmed: a successful outcome was only observed for DAP + nicotinamide. Successful synthesis of multicomponent solid forms was achieved for all three target mols. with theophylline, with DAP co-crystals revealing a greater variety of stoichiometries. The crystalline structures of a (1:2) TMP:THEO co-crystal and of a (1:2:1) DAP:THEO:ethyl acetate solvate were solved. This work demonstrated the possible use of the pharmacophore of DHFR inhibitors as a guide for co-crystal screening, recognizing some similar trends in the outcome of association in the solid state and in the mol. aggregation in the co-crystals, characterized by the same supramol. synthons.
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Reference:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem