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Shivang Dhoundiyal, Md Aftab Alam
✶
, Sakshi Sagar, Shikha Yadav,
Sumbul Shadab, and Niyaz Ahmad
10 Molecular simulations strategies for
designing 2D nanomaterials for drug
delivery applications
Abstract: Nanomaterials have shown immense potential in the field of drug delivery,
enabling targeted and controlled release of therapeutics. Among various types of
nanomaterials, two-dimensional (2D) nanomaterials have emerged as a promising
class of materials with unique properties that can be tailored for drug delivery appli-
cations. Molecular simulations, a computational tool, have played a pivotal role in de-
signing 2D nanomaterials for drug delivery by providing insights into their properties
and behavior at the molecular level. This review provides an overview of 2D nanoma-
terials and their properties, and emphasizes the importance of drug delivery in nano-
medicine. It further discusses the fundamentals of molecular simulations techniques,
including their principles and algorithms, parameters, and force fields used for nano-
materials. Strategies for designing 2D nanomaterials using molecular simulations,
computational methods for predicting their properties, and multiscale simulation ap-
proaches are described. Case studies focusing on specific types of 2D nanomaterials
and their drug–nanomaterial interactions are presented. The challenges and future
perspectives of molecular simulations in designing 2D nanomaterials for drug deliv-
ery are discussed, including the integration of molecular simulations with experimen-
tal techniques. The conclusion highlights the potential applications of molecular
simulations in the field of drug delivery using 2D nanomaterials and emphasizes fu-
ture prospects and emerging trends in this area. Overall, molecular simulations offer
valuable insights and guidance for the rational design of 2D nanomaterials for drug
delivery and hold promise for advancing the field of nanomedicine.
Keywords: 2D nanomaterials, molecular simulations, sensors, molecular dynamics,
Monte Carlo, drug–nanomaterial interactions
✶
Corresponding author: Md Aftab Alam, School of Pharmacy Katihar Medical College Campus
Alkarim University Katihar, Bihar Pin-854106, e-mail: draftabalamresearch@gmail.com
Shivang Dhoundiyal, Sumbul Shadab, M. Pharm (Research Scholar), Department of Pharmacy, School
of Medical and Allied Sciences, Galgotias University, Greater Noida, Uttar Pradesh, India
Sakshi Sagar, Shikha Yadav, Department of Pharmacy, School of Medical and Allied Sciences,
Galgotias University, Greater Noida, Uttar Pradesh, India
Niyaz Ahmad, Green Research Lab, Green Industrial Company, Riyadh, Second Industrial Area, Riyadh
14334, Saudi Arabia
https://doi.org/10.1515/9783111208671-010
https://t.me/med1917
10.1 Introduction
Two-dimensional (2D) nanomaterials, characterized by their ultrathin thickness and
unique properties, have gained significant attention in the field of drug delivery. These
nanomaterials, including graphene, transition metal dichalcogenides (TMDs), and other
2D nanosheets, offer a wide range of advantages, such as large surface area, high drug-
loading capacity, and tunable physicochemical properties [1]. They hold great promise
for overcoming the limitations of traditional drug delivery approaches, such as poor
bioavailability and off-target effects. The field of nanomedicine has recognized the po-
tential of 2D nanomaterials for drug delivery, where they can be engineered to encapsu-
late, carry, and release therapeutics with enhanced precision and efficiency. Molecular
simulations, a powerful computational tool, play a critical role in the design and optimi-
zation of 2D nanomaterials for drug delivery applications. By providing insights into
the behavior and properties of these materials at the molecular level, molecular simula-
tions offer valuable guidance for the rational design of 2D nanomaterials for drug deliv-
ery, with the potential to revolutionize the field of nanomedicine. The importance of
drug delivery in nanomedicine cannot be overstated [2]. It plays a crucial role in achiev-
ing effective and targeted therapies, minimizing side effects, and improving patient out-
comes. The use of 2D nanomaterials as drug delivery carriers offers several advantages,
including their ability to encapsulate a wide variety of therapeutic agents, such as small
molecules, proteins, nucleic acids, and even gene-editing tools. Addit ionally, their
unique physicochemical properties, such as high surface area, mechanical flexibility,
and tunable surface chemistry, can be harnessed to modulate drug loading, release ki-
netics, and biocompatibility. However, the design and optimization of 2D nanomaterials
for drug delivery applications require a deep understanding of their properties and be-
havior at the molecular level, which can be achieved through molecular simulations.
Molecular simulations techniques, such as molecular dynamics (MD) and Monte Carlo
(MC) simulations, provide a powerful platform for studying the interactions between
drugs and 2D nanomaterials, predicting their stability, mechanical properties, and drug
release mechanisms, and optimizing their drug delivery performance [3]. Moreover,
molecular simulations offer a versatile and efficient approach to rationally design 2D
nanomaterials for drug delivery. By simulating the behavior of 2D nanomaterials under
different conditions, molecular simulations can guide the modification of their proper-
ties, such as size, shape, surface chemistry, and functionalization, to achieve desired
drug delivery outcomes. Multiscale simulation approaches, such as coarse-grained (CG)
simulations and quantum mechanical (QM) calculations, allow for the study of 2D nano-
materials at different length scales and timescales, providing insights into their behav-
ior in complex biological environments. Additionally, molecular simulations can aid in
the optimization of drug loading and release from 2D nanomaterials by predicting the
drug encapsulation efficiency, release kinetics, and stability of the drug–nanomaterial
complex. This information can be used to guide experimental design and synthesis of
222 Shivang Dhoundiyal et al.
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