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ERIC Number: EJ1178614
Record Type: Journal
Publication Date: 2018-May
Pages: 6
Abstractor: As Provided
ISSN: ISSN-0021-9584
Computer-Aided Drug Discovery: Molecular Docking of Diminazene Ligands to DNA Minor Groove
Kholod, Yana; Hoag, Erin; Muratore, Katlynn; Kosenkov, Dmytro
Journal of Chemical Education, v95 n5 p882-887 May 2018
The reported project-based laboratory unit introduces upper-division undergraduate students to the basics of computer-aided drug discovery as a part of a computational chemistry laboratory course. The students learn to perform model binding of organic molecules (ligands) to the DNA minor groove with computer-aided drug discovery (CADD) tools. The purpose of this laboratory unit is to dock diminazene and its derivatives to DNA, to estimate their binding energies, and to elucidate details of DNA-ligand intermolecular interactions. The computational procedure also helps to screen binding capabilities of DNA ligands.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: National Science Foundation (NSF)
Authoring Institution: N/A
Identifiers - Location: New Jersey
Grant or Contract Numbers: MRI1662030