Molecular mechanics approaches for rational drug design: Forcefields and solvation models

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Boris D. Bekono - , Université de Yaoundé I (Autor:in)
  • Alfred N. Sona - , University of Buea (Autor:in)
  • Donatus B. Eni - , University of Buea, Université de Yaoundé I (Autor:in)
  • Luc C.O. Owono - , Université de Yaoundé I, Université de Douala (Autor:in)
  • Eugène Megnassan - , Université de Cocody Abidjan (Autor:in)
  • Fidele Ntie-Kang - , University of Buea, Martin-Luther-Universität Halle-Wittenberg, Technische Universität Dresden (Autor:in)

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.

Details

OriginalspracheEnglisch
Seiten (von - bis)457-477
Seitenumfang21
FachzeitschriftPhysical Sciences Reviews
Jahrgang8
Ausgabenummer3
PublikationsstatusVeröffentlicht - 1 März 2023
Peer-Review-StatusJa

Schlagworte

Schlagwörter

  • drug design, forcefields, molecular mechanics, solvation models