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Albany 2019: 20th Conversation - Abstracts

category image Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

In Silico Studies of Interaction of Hoechst 33258 within Minor Groove of B-DNA .

DNA is the most sought after drug design target in the league of anticancer drugs. Drugs interfere with the replication and transcription of DNA, thereby causing cell death. Hoechst 33258 is a prominent minor groove binder that displays specific binding towards the adenine-thymine (AT) rich region of the minor groove of B-DNA (Teng et al., 1988). Molecular modeling studies have been carried out in order to completely understand the iinteraction of various rotameric, tautomeric and ionization states of Hoechst 33258 (existing at physiological pH) with the Dickerson-Drew dodecamer d(CGCGAATTCGCG)2 sequence. The electrostatic and hydrogen bonded interactions (Fig. 1) are found to be the major forces responsible for the Hoechst-DNA complexation. QM/MM studies reveal important geometrical and energetic aspects of minor groove binding. The high complexation energy (-549.67 kcal mol-1) signifies that a stable complex is formed between Hoechst and DNA. As a result of our study, the binding of Hoechst 33258 to the Dickerson–Drew sequence can be better understood and the results presented may be used in designing of novel DNA binding drugs with useful biological applications.


Figure 1 Hydrogen bonding between Hoechst 33258 and DNA


Teng, M.-K., Usman N., Frederick C.A. & Wang A.H.-J. (1988). The molecular structure of the complex of Hoechst 33258 and the DNA dodecamer d(CGCGAATTCGCG). Nucleic Acids Res.16, 2671-2690.

Upasana Issar
Richa Arora, and
Rita Kakkar*

Upasana completed her Ph.D in Computational Chemistry under the guidance of Prof. Rita Kakkar in 2014 and now she is working as an Assistant Professor in University of Delhi. She will deliver a short oral from the platform.

Computational Chemistry Laboratory
Department of Chemistry,
University of Delhi
Delhi-110 007, India

* Ph. +911127666313
E-mail: rkakkar@chemistry.du.ac.in