ERIC Number: EJ1445295
Record Type: Journal
Publication Date: 2023-Jul
Pages: 9
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Conceptualizing the Essence of Protein-Ligand Interaction at Undergraduate Level: Reinforcing Computational Skills
Neha Sharma; Bharti Badhani; Bhashyam Vaijayanthi; Priyanka Aggarwal; Anshika Gupta
Journal of Chemical Education, v100 n7 p2746-2754 2023
The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates. Learning the use of various freely available molecular modeling software and web tools can further help in building a strong foundation for this course. The present work deals with the molecular docking study on inhibition of beta-trypsin with para-substituted benzamidine derivatives. The students were introduced to freely available software like ChemSketch, ArgusLab, UCSF Chimera, and SwissADME. The study involves docking of 12 ligands into the binding site of beta-trypsin, aiding the students in visualizing various factors responsible for protein-ligand interactions. The HOMO-LUMO plots, electrostatic potential (ESP) maps, and Mulliken charge analysis facilitated reactivity prediction of the ligands. To complement the docking studies, drug-likeness, physicochemical properties, and pharmacokinetics of the docked ligands were also analyzed.
Descriptors: Computation, Undergraduate Study, Chemistry, Molecular Structure, Drug Education, Science Education, Computer Software, Visual Aids, Models, Scientific Concepts
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: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A