Startseite Molecular mechanics approaches for rational drug design: forcefields and solvation models
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Molecular mechanics approaches for rational drug design: forcefields and solvation models

  • Boris D. Bekono , Alfred N. Sona , Donatus B. Eni , Luc C. O. Owono , Eugène Megnassan und Fidele Ntie-Kang EMAIL logo
Veröffentlicht/Copyright: 4. März 2021
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Physical Sciences Reviews
Aus der Zeitschrift Physical Sciences Reviews Band 8 Heft 3

Abstract

The use of molecular mechanics (MM) in understanding the energy and target of a drug, its structures, and properties has increased recently. This is achieved by the formulation of a simple MM energy equation, which represents the sum of the different energy interactions, often referred to as “forcefields” (FFs). The concept of FFs is now widely used as one of the fundamental tools for the in silico prediction of drug-target interactions. To generate more accurate predictions in the in silico drug discovery projects, the solvent effects are often taken into account. This review seeks to present an introductory guide for the reader on the fundamentals of MM with special emphasis on the role of FFs and the solvation models.

Keywords: drug design; forcefields; molecular mechanics; solvation models
Corresponding author: Fidele Ntie-Kang, Department of Chemistry, University of Buea, P.O. Box 63 Buea, Buea, Cameroon; Department of Pharmaceutical Chemistry, Martin-Luther University Halle-Wittenberg, Kurt-Mothes Str. 4, 06120 Halle (Saale), Germany; and Institut für Botanik, Technische Universität Dresden, Zellescher Weg 20b, 01062 Dresden, Germany, E-mail:

Acknowledgements

FNK acknowledges a return fellowship and an equipment subsidy from the Alexander von Humboldt Foundation, Germany. BDB acknowledges financial support from the Alexander von Humboldt Foundation as an accompanying junior scientist. FNK is currently a Guest Professor at TU Dresden, a position funded by the German Academic Exchange Services (DAAD).

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Published Online: 2021-03-04

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Reviews
  3. Technology supporting green chemistry in chemical education
  4. Poly(glycerol sebacate) – a revolutionary biopolymer
  5. Non-radioactive imaging strategies for in vivo immune cell tracking
  6. Stereoselective organocascades: from fundamentals to recent developments
  7. Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory
  8. Molecular mechanics approaches for rational drug design: forcefields and solvation models
https://doi.org/10.1515/psr-2019-0128
Schlagwörter für diesen Artikel
drug design; forcefields; molecular mechanics; solvation models

Artikel in diesem Heft

  1. Frontmatter
  2. Reviews
  3. Technology supporting green chemistry in chemical education
  4. Poly(glycerol sebacate) – a revolutionary biopolymer
  5. Non-radioactive imaging strategies for in vivo immune cell tracking
  6. Stereoselective organocascades: from fundamentals to recent developments
  7. Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory
  8. Molecular mechanics approaches for rational drug design: forcefields and solvation models
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