Assessment of molecular binding of Hoechst 33258 analogues into DNA using docking and MM/GBSA approach
Thorough molecular modeling study on Hoechst analogues-DNA complexes performed. Emodel predicts DNA-ligand interactions better than Prime MM/GBSA. Analogues rich in hydrogen bond donors display good recognition towards AATT rich sequences. Benzoxazole, benzothiazole and pyridine substituted benzimidazole show preference towards GGCC sequence. Binding site consists of GCCA or TGGC sequence where guanine base acts as both a hydrogen bond donor as well as acceptor.
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