Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery

Al-Qattan, Mohammed Nooraldeen; Deb, Pran Kishore; Tekade, Rakesh K.

doi:10.1016/j.drudis.2017.10.002

Cited by 88 publications

(30 citation statements)

References 154 publications

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“…Many focused reviews have been recently published on the application of MD in drug discovery [44,45,[62][63][64][65][66]. Some recent reviews can also be found on drug formulation and drug delivery aspects, e.g., [67][68][69][70].…”

Section: Zooming Into the Details Of Chemical Reactions: Quantum Mechmentioning

confidence: 99%

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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

et al. 2020

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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.

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Section: Zooming Into the Details Of Chemical Reactions: Quantum Mechmentioning

confidence: 99%

“…Some recent reviews can also be found on drug formulation and drug delivery aspects, e.g. [67][68][69][70].…”

Section: Molecular Dynamics In Drug Discovery 21 Exploring the Dynamentioning

confidence: 99%

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

et al. 2020

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“…Since carbon dots have several desirable properties like low cytotoxicity, biocompatibility, inertness, photostability, easier synthesis, and functionalization, etc. these are gaining more research interests since its discovery (Zuo et al, 2016;Al-Qattan et al, 2018;Mahajan et al, 2018;Maheshwari et al, 2019;Tian et al, 2020). Apart from drug delivery or therapeutic applications they are well-established for in vitro as well as in vivo bio-imaging, chemiluminescence, optical sensing, photocatalysis, etc.…”

Section: Graphical Abstract |mentioning

confidence: 99%

Exploring the Potential of Carbon Dots to Combat COVID-19

Aldawsari

Badr-Eldin

Alhakamy

et al. 2020

Front. Mol. Biosci.

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Viral diseases are considered as a global burden. The eradication of viral diseases is always a challenging task in medical research due to the high infectivity and mutation capability of the virus. The ongoing COVID-19 pandemic is still not under control even after several months of the first reported case and global spread. Neither a specific drug nor a vaccine is available for public use yet. In the pursuit of a promising strategy, carbon dots could be considered as potential nanostructure against this viral pandemic. This review explores the possibility of carbon nano-dots to combat COVID-19 based on some reported studies. Carbon dots are photoluminescent carbon nanoparticles, smaller than 10 nm in dimension with a very attractive photostable and biocompatible properties which can be surfaced modified or functionalized. These photoluminescent tiny particles have captured much attention owing to their functionalization property and biocompatibility. In response to this pandemic outbreak, this review attempts to summarize the potential use of carbon dots in antiviral therapy with particular emphasis on their probable role in the battlefront against COVID-19 including their possible biosensing applications.

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“…With the lipid bilayer model, the characters of the SC barrier and the penetration of some molecules are investigated successfully, [ 25–27 ] which indicates it is a useful tool and can even be used for drug designing in the drug delivery system. [ 28,29 ]…”

Section: Introductionmentioning

confidence: 99%

The penetration of reactive oxygen and nitrogen species across the stratum corneum

Duan

Yusupov

et al. 2020

Plasma Processes & Polymers

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The penetration of reactive oxygen and nitrogen species (RONS) across the stratum corneum (SC) is a necessary and crucial process in many skin-related plasma medical applications. To gain more insights into this penetration behavior, we combined experimental measurements of the permeability of dry and moist SC layers with computer simulations of model lipid membranes. We measured the permeation of relatively stable molecules, which are typically generated by plasma, namely H 2 O 2 , NO 3 − , and NO 2 −. Furthermore, we calculated the permeation free energy profiles of the major plasma-generated RONS and their derivatives (i.e., H 2 O 2 , OH, HO 2 , O 2 , O 3 , NO, NO 2 , N 2 O 4 , HNO 2 , HNO 3 , NO 2 − , and NO 3 −) across native and oxidized SC lipid bilayers, to understand the mechanisms of RONS permeation across the SC. Our results indicate that hydrophobic RONS (i.e., NO, NO 2 , O 2 , O 3 , and N 2 O 4) can translocate more easily across the SC lipid bilayer than hydrophilic RONS (i.e., H 2 O 2 , OH, HO 2 , HNO 2 , and HNO 3) and ions (i.e., NO 2 − and NO 3 −) that experience much higher permeation barriers. The permeability of RONS through the SC skin lipids is enhanced when the skin is moist and the lipids are oxidized. These findings may help to understand the underlying mechanisms of plasma interaction with a biomaterial and to optimize the environmental parameters in practice in plasma medical applications.

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Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery

Cited by 88 publications

References 154 publications

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Exploring the Potential of Carbon Dots to Combat COVID-19

The penetration of reactive oxygen and nitrogen species across the stratum corneum

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