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. Author manuscript; available in PMC: 2021 Sep 1.
Published in final edited form as: Photochem Photobiol. 2020 Jun 24;96(5):1014–1031. doi: 10.1111/php.13263

Figure 2.

Figure 2.

Electropositive Substituents Increase Potency. (a) The cytotoxicities for several of the most potent psoralens identified in our screen. 3F, a psoralen with a similarly sized but neutral 8‐position substituent at physiological pH, is also included. The major microspecies for each psoralen compound at pH 7.4 is illustrated. (b) Calculated Coulombic potentials mapped onto the atoms/surface of a dsDNA helix (PDB 204D) and the surfaces of several potent psoralens. 3D conformations of psoralen derivatives were optimized using the Dreiding force field (calculated in MarvinSketch). Surface coloring is based on the potential 1.4 Å away from the surface (calculating using UCSF Chimera) and assuming a distance‐dependent dielectric (ε = 4).