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Thomas, S. P.; Veccham, S. P. K. P.; Farrugia, L. J.; Guru Row, T. N. “Conformational Simulation” of Sulfamethizole by Molecular Complexation and Insights from Charge Density Analysis: Role of Intramolecular S···O Chalcogen Bonding. Cryst. Growth Des., 15(5), 2110-2118, April 2015.

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Article

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

1Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain


American Journal of Modeling and Optimization. 2017, Vol. 5 No. 1, 24-57
DOI: 10.12691/ajmo-5-1-3
Copyright © 2017 Science and Education Publishing

Cite this paper:
María J. R. Yunta. It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?. American Journal of Modeling and Optimization. 2017; 5(1):24-57. doi: 10.12691/ajmo-5-1-3.

Correspondence to: María  J. R. Yunta, Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain. Email: mjryun@ucm.es

Abstract

The effect of weak intermolecular interactions on the binding affinity between ligand-protein complexes plays an important role in stabilizing a ligand at the interface of a protein structure. In this review article, we will explore the different ways of taking into account these interactions, mainly intramolecular hydrogen bonds, in docking calculations. Their possible limitations and their suitable application domains are highlighted. Inspection of the outliers of this study probed very stimulating, as it provides opportunities and inspiration to medicinal chemists, being a reminder of the impact that minimal chemical modifications can have on biological activities.

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