Investigation of the Interaction of 2-(2'-Hydroxyphenyl)-benzoxazoles and their Derivatives with B-DNA by Docking and Molecular Dynamics

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“…The parameter roll, or DNA winding, is based on the distance, in degrees, between base pairs, which can make a groove more or less accessible for drugs, for example. The greater the distance, the more negative the roll value; the shorter the distance, the more positive it is (Grasel, 2015). Based on the calculations of DNA shape program, loss of DNA function by extreme deformations (and the expected values) can be based on these criteria: (i) Helical Twist >45°(35° in B-DNA); (ii) Minor groove width >8.5Å or <1.5Å (5.8Å in B-DNA); (iii) Roll >20°(0° in B-DNA) (Zhou, 2013).…”