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Abstract: In the present work, the general liquid optimized boundary (GLOB) model, which is a discrete/continuum approach for molecular simulations of liquids and solutions, has been extended to include a pressure coupling algorithm based on an extended phase-space scheme. To this end, a definition of the instantaneous pressure for a microscopic system has been derived from the minimum energy principle for the Helmholtz free energy. Applications to a pure liquid, such as water, and an aqueous solution of myoglobin are presented and the results are compared to those obtained using standard periodic boundary conditions (PBC). [Copyright &y& Elsevier]

• Fluorescence revealed that tRES and tPD bind G-quadruplex and duplex DNA structures • CD studies suggested a possible role as groove- or loop-binders for tRES and tPD • Molecular docking studies confirmed the biophysical experiments • tPD, as tRES, induced apoptosis on melanoma cells in dose- and time-dependent way • tRES induced antiproliferative effects higher than tPD on SKMEL-28 melanoma cells Among polyphenols, trans -resveratrol (tRES) and trans -polydatin (tPD) exert multiple biological effects, particularly antioxidant and antiproliferative. In this work, we have investigated the interaction of tPD with three cancer-related DNA sequences able to form G-quadruplex (G4) structures, as well as with a model duplex, and compared its behaviour with tRES. Interestingly, fluorescence analysis evidenced the ability of tPD to bind all the studied DNA systems, similarly to tRES, with tRES displaying a higher ability to discriminate G4 over duplex with respect to tPD. However, neither tRES nor tPD produced significant conformational changes of the analyzed DNA upon binding, as determined by CD-titration analysis. Computational analysis and biological data confirmed the biophysical results: indeed, molecular docking evidenced the stronger interaction of tRES with the promoter of c-myc oncogene, and immunoblotting assays revealed a reduction of c-myc expression, more effective for tRES than tPD. Furthermore, in vitro assays on melanoma cells proved that tPD was able to significantly reduce telomerase activity, and inhibit cell proliferation, with tRES producing higher effects than tPD. [ABSTRACT FROM AUTHOR]