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Verfasst von:Salo-Ahen, Outi M. H. [VerfasserIn]   i
 Alanko, Ida [VerfasserIn]   i
 Bhadane, Rajendra [VerfasserIn]   i
 Bonvin, Alexandre M. J. J. [VerfasserIn]   i
 Honorato, Rodrigo Vargas [VerfasserIn]   i
 Hossain, Shakhawath [VerfasserIn]   i
 Juffer, André H. [VerfasserIn]   i
 Kabedev, Aleksei [VerfasserIn]   i
 Lahtela-Kakkonen, Maija [VerfasserIn]   i
 Larsen, Anders Støttrup [VerfasserIn]   i
 Lescrinier, Eveline [VerfasserIn]   i
 Marimuthu, Parthiban [VerfasserIn]   i
 Mirza, Muhammad Usman [VerfasserIn]   i
 Mustafa, Ghulam [VerfasserIn]   i
 Nunes-Alves, Ariane [VerfasserIn]   i
 Pantsar, Tatu [VerfasserIn]   i
 Saadabadi, Atefeh [VerfasserIn]   i
 Singaravelu, Kalaimathy [VerfasserIn]   i
 Vanmeert, Michiel [VerfasserIn]   i
Titel:Molecular dynamics simulations in drug discovery and pharmaceutical development
Verf.angabe:Outi M. H. Salo-Ahen, Ida Alanko, Rajendra Bhadane, Alexandre M.J.J. Bonvin, Rodrigo Vargas Honorato, Shakhawath Hossain, André H. Juffer, Aleksei Kabedev, Maija Lahtela-Kakkonen, Anders Støttrup Larsen, Eveline Lescrinier, Parthiban Marimuthu, Muhammad Usman Mirza, Ghulam Mustafa, Ariane Nunes-Alves, Tatu Pantsar, Atefeh Saadabadi, Kalaimathy Singaravelu and Michiel Vanmeert
Jahr:2021
Jahr des Originals:2020
Teil:volume:9
 year:2021
 number:1
Fussnoten:Published: 30 December 2020 ; Gesehen am 09.03.2021
Titel Quelle:Enthalten in: Processes
Ort Quelle:Basel : MDPI, 2013
Jahr Quelle:2021
Band/Heft Quelle:9(2021,1) Artikel-Nummer 71, 60 Seiten
ISSN Quelle:2227-9717
Abstract:Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting from the target validation step of the drug development process, we give several examples of how MD studies can give important insights into the dynamics and function of identified drug targets such as sirtuins, RAS proteins, or intrinsically disordered proteins. The role of MD in antibody design is also reviewed. In the lead discovery and lead optimization phases, MD facilitates the evaluation of the binding energetics and kinetics of the ligand-receptor interactions, therefore guiding the choice of the best candidate molecules for further development. The importance of considering the biological lipid bilayer environment in the MD simulations of membrane proteins is also discussed, using G-protein coupled receptors and ion channels as well as the drug-metabolizing cytochrome P450 enzymes as relevant examples. Lastly, we discuss the emerging role of MD simulations in facilitating the pharmaceutical formulation development of drugs and candidate drugs. Specifically, we look at how MD can be used in studying the crystalline and amorphous solids, the stability of amorphous drug or drug-polymer formulations, and drug solubility. Moreover, since nanoparticle drug formulations are of great interest in the field of drug delivery research, different applications of nano-particle simulations are also briefly summarized using multiple recent studies as examples. In the future, the role of MD simulations in facilitating the drug development process is likely to grow substantially with the increasing computer power and advancements in the development of force fields and enhanced MD methodologies.
DOI:doi:10.3390/pr9010071
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext ; Verlag: https://doi.org/10.3390/pr9010071
 Volltext: https://www.mdpi.com/2227-9717/9/1/71
 DOI: https://doi.org/10.3390/pr9010071
Datenträger:Online-Ressource
Sprache:eng
Sach-SW:binding free energy
 computational pharmaceutics
 computer-aided drug design
 conformational ensemble
 drug formulations
 drug targets
 enhanced sampling methods
 ligand binding kinetics
 membrane interactions
 protein flexibility
K10plus-PPN:1750870207
Verknüpfungen:→ Zeitschrift

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