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Molecular Dynamics ...
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
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- Salo-Ahen, Outi M. H. (författare)
- Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland.;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland
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- Alanko, Ida (författare)
- Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland.;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland
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- Bhadane, Rajendra (författare)
- Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland.;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland
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- Bonvin, Alexandre M. J. J. (författare)
- Univ Utrecht, Fac Sci Chem, Bijvoet Ctr Biomol Res, NL-3584 CH Utrecht, Netherlands
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- Honorato, Rodrigo Vargas (författare)
- Univ Utrecht, Fac Sci Chem, Bijvoet Ctr Biomol Res, NL-3584 CH Utrecht, Netherlands
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- Hossain, Md Shakhawath (författare)
- Uppsala universitet,Institutionen för farmaci
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- Juffer, Andre H. (författare)
- Univ Oulu, Bioctr Oulu, Aapistie 7 A, FI-90014 Oulu, Finland.;Univ Oulu, Fac Biochem & Mol Med, Aapistie 7 A, FI-90014 Oulu, Finland
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- Kabedev, Aleksei (författare)
- Uppsala universitet,Institutionen för farmaci
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- Lahtela-Kakkonen, Maija (författare)
- Univ Eastern Finland, Sch Pharm, FI-70210 Kuopio, Finland
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- Larsen, Anders Stottrup (författare)
- Univ Copenhagen, Dept Pharm, Univ Pk 2, DK-2100 Copenhagen O, Denmark
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- Lescrinier, Eveline (författare)
- Univ Leuven, Dept Pharmaceut & Pharmacol Sci, Rega Inst Med Res, Med Chem, B-3000 Leuven, Belgium
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- Marimuthu, Parthiban (författare)
- Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland.;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland
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- Mirza, Muhammad Usman (författare)
- Univ Leuven, Dept Pharmaceut & Pharmacol Sci, Rega Inst Med Res, Med Chem, B-3000 Leuven, Belgium
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- Mustafa, Ghulam (författare)
- Deutsch Krebsforschungszentrum DKFZ, Neuenheimer Feld 280, D-69120 Heidelberg, Germany
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- Nunes-Alves, Ariane (författare)
- Heidelberg Inst Theoret Studies HITS, Schloss Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany.;Zentrum Mol Biol Univ Heidelberg ZMBH, Neuenheimer Feld 282, D-69120 Heidelberg, Germany
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- Pantsar, Tatu (författare)
- Eberhard Karls Univ Tubingen, Inst Pharmaceut Sci, Dept Pharmaceut & Med Chem, Morgenstelle 8, D-72076 Tubingen, Germany
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- Saadabadi, Atefeh (författare)
- Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland.;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland
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- Singaravelu, Kalaimathy (författare)
- Univ Turku, Dept Future Technol, Turku Comp Sci & Informat, FI-20520 Turku, Finland
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- Vanmeert, Michiel (författare)
- Univ Leuven, Dept Pharmaceut & Pharmacol Sci, Rega Inst Med Res, Med Chem, B-3000 Leuven, Belgium
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Abo Akad Univ, Pharmaceut Sci Lab Pharm, Tykistokatu 6 A, FI-20520 Turku, Finland;Abo Akad Univ, Struct Bioinformat Lab Biochem, Tykistokatu 6 A, FI-20520 Turku, Finland Univ Utrecht, Fac Sci Chem, Bijvoet Ctr Biomol Res, NL-3584 CH Utrecht, Netherlands (creator_code:org_t)
- 2020-12-30
- 2021
- Engelska.
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Ingår i: Processes. - : MDPI. - 2227-9717. ; 9:1
- Relaterad länk:
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https://doi.org/10.3...
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https://uu.diva-port... (primary) (Raw object)
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https://www.mdpi.com...
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https://urn.kb.se/re...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)
Nyckelord
- binding free energy
- computational pharmaceutics
- computer-aided drug design
- conformational ensemble
- drug formulations
- drug targets
- enhanced sampling methods
- ligand binding kinetics
- protein flexibility
- membrane interactions
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Salo-Ahen, Outi ...
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Alanko, Ida
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Bhadane, Rajendr ...
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Bonvin, Alexandr ...
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Honorato, Rodrig ...
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Hossain, Md Shak ...
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Juffer, Andre H.
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Kabedev, Aleksei
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Lahtela-Kakkonen ...
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Larsen, Anders S ...
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Lescrinier, Evel ...
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Marimuthu, Parth ...
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Mirza, Muhammad ...
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Mustafa, Ghulam
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Nunes-Alves, Ari ...
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Pantsar, Tatu
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Saadabadi, Atefe ...
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Singaravelu, Kal ...
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Vanmeert, Michie ...
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