Nano Drug Delivery

Drug Delivery
Drug delivery refers to approaches, formulations, technologies, and
systems for transporting a pharmaceutical compound in the body as
needed to safely achieve its desired therapeutic effect.

2
Nanotechnology: Drug Delivery
• Provides multi-functionality: targeting,
delivery, reporting
• Provides improved therapeutic index
• Provides lowered toxic side effects
• Delivers multiple drugs directly to tumor site
• Enables nucleic acid delivery
• Constant rate of drug delivery
• Enables non-drug therapies (photothermal, photodynamic)
 Nanotechnology: Drug Delivery
• Targeting, to increase the drug concentration at desired sites of
action and reduce systemic levels of the drug and its toxic
effects in healthy tissues.

• Improved solubility

• Increased drug stability, to reduce degradation and maximize

drug action.

• Drug delivery across the blood–brain barrier (BBB).

NANOMATERIALS USED IN DRUG DELIVERY
AND DAGNOSTIC
1. NANOPORES
2. FULLERENES
3. DENDRIMERS
4. LIPOSOMES
5. NANOSHELLS
6. NANOROBOTS
7. NANOSENSOR
8. QUANTUM DOTS
9. NANOTECHNOLOGY ON CHIP (BIOCHIP,
PROTEIN CHIPS)
NANOPORES
• These are surface perforated with holes and in nano
dimensions . for example, be created by a pore-forming
protein or as a hole in synthetic materials such as silicon,
graphene, Titania etc.
• Small molecules like oxygen, glucose and insulin can
pass through these pores but large molecules and virus
particles cannot pass and this process is called
immunoisolation .
Nanopores: Artificial Pancreas
NANOPORES

• 20nm Wafers
• Allow necessary ingredients only
• Pancreas can be restored
• Protect the transplant from host immune
• Type-1 Diabetes curable
Nanopores: Flexible Nano TiO2/Ti Membrane

• Thin layers of Al/Ti

• ethylene glycol electrolyte

containing NH4F

• Anodized

• Aluminium/Alumina
Etched

• Flexible Titanium Memb.

• Nanopores of 30 nm

• White blood cells 10000

nm
FULLERENES
• A fullerene is any molecule composed entirely of carbon,
Spherical fullerenes are also called buckyballs .

• C60(type of fullerene) is commonly used in drug delivery

due to its good bio compatibility and low toxicity.

• Against several diseases like Parkison’s (BBB) and HIV

(Retrovirus) .
Structures of Fulleropyrrolidines
 Fullerenes as Antioxidants
• Long Life inside body
• Diseases are caused by Oxidants
• 1000 times higher antioxidant than Vitamin E, Ascorbic acid
Vitamin C,
• Human being can live more than 100 years
• Neutralizes the toxic substances
• Free radical removers
• They normalize cellular metabolism
• Increase enzyme activity and increase the resistance of the cell to
external influences (Virus and heat)
• Chances of survival in deserts
• Improves neurotransmittance
• Retard the cancer (chemotherapy or radiotherapy)
DENDRIMERS
• These are spherical polymeric molecules formed through nanoscale
hierarchical Self-assembly process.

• These are the macromolecule, which is characterized by its highly

branched 3D structure that provides a high degree of surface
functionality and versatility.

• Dendrimers have been refered to as the “Polymers of the 21 st

century.

• 2.5 to 10 nm

• polyamidoamines (PAMAM) and

polypropyleneimines
Production of Dendrimers

• Divergent and Convergent

methods

• Tomalia’s Divergent growth

approach,

• convergent growth approach,

and orthogonal coupling
strategy
 Convergent Approach

Jean Frechet (Hawker and Frechet, 1990)

Drug Carriage
USES in Materials Science
• Drug Delivery
• Corrosion resistance
• Self Healing Coatings
• Used in Pesticides

• VivaGel(R)  Anti HIV

• Starpharma's DEP® Dendrimers  Cancer
• Starburst® PAMAM Dendrimers (Dendritech Inc.)  Corrosion
Micelles and Liposomes
Nano Emulsion

Micelle
 LIPOSOMES
• Liposomes are spherical self-closed structures ,
composed of lipid bilayers , which enclose part
of the surrounding solvent into their interior.

• Can incorporate both hydrophobic and

hydrophilic drugs in them.

• Liposomes are used in the diagnostic imaging by

using contrast agent .

• It is used in the gene targeting to liver (Gene

therapy)

• Cancer curing
 Liposome

(A) 1, 2-distearoyl-sn-glycerophosphocholine (DSPC)

(B) Cholesterol and
(C) 1, 2-distearoyl-sn-glycero-3-phosphoethanolamine polyethylene glycol (DSPE- PEG).
Synthesis
Commercial Product (Medicines)

Depocyt leads to sustained

therapeutic levels for up to
14 days, compared to free
cytarabine, which is cleared
within hours. Leukemia
USES in Materials Science
1. Nanocoatings and Surface Modification
•Self-assembled monolayers (SAMs)
•Antimicrobial coatings
•Biomaterial coatings for implants
2. Controlled Release Systems in Smart Materials
•Self-healing materials
•Corrosion inhibitor delivery in coatings
•Drug-releasing biomedical implants
3. Nanocomposites and Hybrid Materials
•Liposome-polymer composites
•Hydrogels with encapsulated liposomes
•Soft robotics and tissue engineering scaffolds
4. Encapsulation of Functional Molecules
•Fluorescent dyes for biosensors
•Conductive polymers in electronic materials
•Catalysts for controlled chemical reactions
5. Environmental Applications
•Controlled pesticide and fertilizer delivery
•Encapsulation of hazardous materials for safe
disposal
•Nanocarriers for water purification agents
Recent Cancer Solution by Chinese Scientist 17/March 2025

• α1,3-galactosyltransferase is injected in cancer cells

(Newcastle Disease Virus (NDV-GT))
• Immune system recognize it as foreign entry
• Attack infected cells.
• Hyperacute Rejection by Antigens
• As GT is naturally absent in humans
 NANOSHELLS
 Nanoshell is a type of spherical

nanoparticle consisting of a
dielectric core which is covered by
a thin metallic shell usually gold
coated silica .

Plasmons

Cancer Detection and Cure

Synthesis APTMS

Saif Ali Khan & Suhanya Process

Nanoshells Applications
• Optical imaging contrast agents
• Photothermal ablation (cooking) of cancerous cells
• Pharmaceutical delivery
• Optically controlled microfluidics valves
• Biosensing
Applications
1. Optical and Photonic Applications
•Plasmonic nanoshells for light manipulation
•Optical sensors for chemical and biological detection
•Surface-enhanced Raman scattering (SERS) substrates
2. Biomedical Materials and Drug Delivery
•Photothermal therapy for cancer treatment
•Light-triggered controlled drug release
•Imaging contrast agents (MRI, CT, photoacoustic imaging)
3. Catalysis and Chemical Reactions
•Metal-coated nanoshells (e.g., Pt, Pd) as efficient catalysts
•Hydrogen storage and fuel cell applications
•Antibacterial silver nanoshell coatings
4. Smart Coatings and Surface Engineering
•Anti-reflective and self-cleaning coatings
•Corrosion-resistant coatings for metals
•Thermochromic materials for temperature-sensitive applications
5. Energy Storage and Conversion
•Nanoshell-based electrodes in batteries and supercapacitors
•Plasmonic-enhanced solar cells for higher efficiency
•Thermal insulation materials with low conductivity
Sonodynamic/Photodynamic Therapy – SDT/PDT
• Sonoluminescence is the emission of short bursts of light from gas bubbles
when exposed to high-intensity ultrasound waves.
• This occurs due to cavitation, where bubbles rapidly expand and collapse,
reaching extreme temperatures (~5,000–15,000 K) and pressures (~100 MPa).
• Sonodynamic therapy (SDT) is an emerging non-invasive cancer treatment
that utilizes ultrasound, sonosensitizers, and reactive oxygen species (ROS) to
destroy tumor cells.

• A photosensitizing agent (drug) is given

to the patient (either orally, intravenously,
or topically).

• The tumor is exposed to a specific

wavelength of light (usually visible or
near-infrared laser light).

• Apoptosis/Necrosis
 NANOROBOTS
• Nanorobotics is the emerging technology field
creating machines or robots whose components
are at or close to the scale of a nanometer (10−9
meters).
• Nanorobots can be used in the biomedical field .
• Nature already provides nanorobots in human
body for
e.g .lymphocytes ,fibroblasts ,neutrophils etc
• Nanorobotics will allow doctors to perform
direct in vivo surgery on individual human cell.
• Its exterior shape consists of surface to protect
from immune system
MAGNETIC NANOPARTICLES
• Magnetic nanoparticle are a class of nanoparticles
which can be manipulated using magnetic field. Such
particles commonly consist of magnetic elements such
as iron, nickel and cobalt and their chemical
compounds.
• They can be used to label specific molecule, structures.
these labelled magnetic nanoparticles get changed their
magnetic field when come in contact with the analyte
and which is detected by sensitive magnetometer .
• these can be used for the detection of circulating cancer
cell in the blood and isolation of such as bacteria
useful for curing serious infection.
• Ferrofluid consists of magnetic core surrounded by
polymeric layer coated with antibodies for capturing
cells and bacteria
• For eg used for the telomerase activity in the biological
sample ,MRI
NANOBARCODES
• Submicrometer metallic barcodes
with striping patterns prepared by
sequential electrochemical
deposition of metal ions. These
particles make them useful for
bioanalytical measurements.

• The differential reflectivity of

adjacent stripes enables
identification of the striping
patterns by conventional light
microscopy.

• Biobarcode assays are an ultra

senstive method for detecting
proteins analytes relies on
magnetic microparticle probes
CANTILEVERS ARRAYS
• These are the small beams used to screen
biological samples
• On exposure of the sample to beams ,the
surface stress bends the beams by appx 10
nm to indicate that the beams have found the
target in the sample. the surface stress results
in minute deflections of the cantilevers and
these deflections correlated directly to the
conc of the target substance
• Used for the detection of disease by breath
analysis e.g presence of acetone,
dimethylamine .
• It requires no labels ,optical
excitation ,external probes and is
rapid ,highly specific ,sensitive and portable.
SERS
( SURFACE ENHANCED RAMAN
SPECTROSCOPY )
• Polycyclic Aromatic Hydrocarbons
• Weak Raman Signals are Enhanced
• Analytes
• Nano Au
• Electromagnetic Enhancement (EME)
• Chemical Enhancement (CE)

1010−1012
SERS
Silver Nano Particle Incorporated Silk

• CareSilk®
• Wound healing
• Osteoarticular
• Ophthalmic
• Drug delivery
• Dermatological
• Veterinary
 Bacterial Cellulose

Bacterial cellulose is an organic compound with the

formula (C6H10O5)n) produced from certain types of bacteria
Acetobacter, Sarcina ventriculi and Agrobacterium

Production
The current methods of production are
• static culture
• agitating culture
• airlift reactor
• Large scale, semicontinuous, and
continuous fermentation will be dominant to
meet commercial demand
• pH 6.5 to 7 and Temp 28-30 oC
Used
• In slow drug delivery

• Can We Produce inspiring from CareSilk?

37
 Nanotechnology
and
Molecular Dynamics
Molecular Dynamic[MD] Simulation
• Hafiz Dr. Anees Ur Rahman (Father of MD)
• 10000$
• In 1964, he performed the first-ever molecular
dynamics simulation on liquid Argon.

Applications
• Materials Science: Studying mechanical,
thermal, diffusion properties. Solidification of
metals, Creep, Fatigue, Dislocation movement
and all real time processes.
• Nanotechnology: Analyzing nanocomposites,
coatings, drug delivery.
• Biophysics: Simulating protein-ligand
interactions.
• Corrosion Studies: Investigating surface
reactions and passivation layers.
• Batteries: Investigating the intercalation of
atoms in graphene
 1. Lennard-Jones Potential
• Used to model van der Waals
interactions.
• Describes interactions between neutral
atoms and molecules.
• Equation:

where:
• U(r) is the potential energy,
• e is the depth of the potential well,
• s is the finite distance at which the
inter-particle potential is zero,
• r is the distance between atoms.
• Commonly used in noble gases and
molecular interactions.
# Simple LAMMPS input script for Argon atoms

# Initialization
units lj
atom_style atomic
dimension 3
boundary p p p

# Create simulation box

lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box

# Define interatomic potential

pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5

# Define settings
velocity all create 1.0 4928459
fix 1 all nve

# Run the simulation

thermo 100
thermo_style custom step temp pe ke etotal
run 1000
2. Embedded Atom Method (EAM)

• Used for modeling metallic bonding.

• Considers atoms embedded in an electron density field.
• Total energy is given by:

• where:
• F(ri)is the embedding energy as a function of the local electron density ,
• f(rij) is the pairwise interaction potential,
• (rij) is the distance between atoms i and j.
• Accurately describes metallic cohesion and defects.
# Simple LAMMPS input script for a Metallic System (e.g., Aluminum)

# Initialization
units metal
atom_style atomic
dimension 3
boundary p p p

# Create simulation box

lattice fcc 4.05
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box

# Define interatomic potential

pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al

# Define settings
velocity all create 300.0 4928459
fix 1 all nvt temp 300.0 300.0 0.1

# Run the simulation

thermo 100
thermo_style custom step temp pe ke etotal
run 1000
3. ReaxFF (Reactive Force Field)

• Used to simulate chemical reactions

dynamically.
• Captures bond formation and breaking.
• The total energy expression consists of:

• where:
• Ebond accounts for bond order,
• Eover and Eunder correct over- and under-
coordination,
• Eval is valence angle energy,
• EvdW and Ecoul represent van der Waals and
Coulomb interactions.
• Applied in combustion, catalysis, polymer
degradation, Batteries.
# LAMMPS input script for Corrosion Reaction Simulation

# Initialization
units real
atom_style charge
dimension 3
boundary p p p

# Create simulation box

lattice fcc 3.615
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 1 box
create_atoms 2 random 50 12345 box # Adding oxygen atoms randomly

# Define interatomic potential

pair_style reax/c NULL
pair_coeff * * ffield.reax.FeO Fe O

# Fix settings for charge equilibration

fix qeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 1 all nvt temp 300.0 300.0 0.1

# Run settings
thermo 100
thermo_style custom step temp pe ke etotal
run 10000
 4. Morse Potential

• Models bond stretching in molecules.

• Better than harmonic potential for bond breaking.
• Equation:

• where:
• De is the bond dissociation energy,
• a controls the potential width,
• re is the equilibrium bond length,
• r is the atomic separation distance.
• Used in diatomic and covalent bond simulations.
# LAMMPS input script for Bond Vibrations Simulation

# Initialization
units real
atom_style molecular
dimension 3
boundary p p p

# Create simulation box

region box block 0 10 0 10 0 10
create_box 1 box

# Define atoms and bonds

mass 1 1.0
create_atoms 1 single 5 5 5
create_atoms 1 single 6 5 5

# Define bonding interaction

bond_style harmonic
bond_coeff 1 100.0 1.0 # Bond type 1 with k=100 kcal/(mol·Å^2) and equilibrium length
1.0 Å

# Define simulation settings

velocity all create 300.0 4928459
fix 1 all nvt temp 300.0 300.0 0.1

# Run the simulation

thermo 100
thermo_style custom step temp pe ke etotal
run 10000
LAMMPS
[large-scale atomic/molecular massively parallel
simulator]
• 1. Materials Science & Engineering🔹 Metals & Alloys: Grain growth,
dislocation dynamics, and phase transformations (e.g., FCC to BCC).🔹
Ceramics & Composites: Atomic-scale behavior under stress, fracture
mechanics.🔹 Glasses & Amorphous Materials: Structure-property
relationships, diffusion mechanisms.
• ✅ Example: Studying plastic deformation in nanocrystalline metals using
EAM (Embedded Atom Method) potentials.
• 2. Nanotechnology & Nanomaterials🔹 Nanotubes & Nanowires:
Mechanical, electrical, and thermal properties.🔹 Graphene & 2D Materials:
Simulation of defects, strain effects, and interactions.🔹 Quantum Dots &
Nanoparticles: Optical and electronic properties, surface interactions.
• ✅ Example: Simulating graphene mechanical properties under different
strain conditions.
• 3. Soft Matter & Polymers🔹 Polymer Chains & Networks: Molecular
dynamics of polymer melts, entanglements.🔹 Colloids & Emulsions:
Coagulation, phase separation, and interface properties.🔹 Hydrogels &
Biopolymers: Swelling behavior, diffusion of molecules in hydrogels.
• ✅ Example: Predicting the self-assembly of block copolymers for nano-
• 4. Biophysics & Computational Biology Protein Folding & Unfolding:
Interaction with solvents and ligands.🔹 Lipid Bilayers & Membranes:
Permeability studies, phase transitions.🔹 DNA & RNA Dynamics: Nucleic acid
stability, drug interactions.
• ✅ Example: Simulating protein-ligand binding in biological environments.
• 5. Chemical & Catalysis Studies🔹 Heterogeneous Catalysis: Adsorption,
reaction kinetics on metal/oxide surfaces.🔹 Electrocatalysis: Charge transfer
mechanisms in fuel cells and batteries.🔹 Self-Assembly of Molecules:
Predicting reaction pathways and surface modifications.
• ✅ Example: Studying CO₂ adsorption on zeolites for carbon capture
applications.
• 6. Energy & Environmental Science🔹 Batteries & Supercapacitors: Li-ion
diffusion in electrodes, solid-state electrolytes.🔹 Hydrogen Storage Materials:
Physisorption, chemisorption mechanisms.🔹 Thermoelectric Materials: Heat
transport at the atomic scale.
• ✅ Example: Modeling Li-ion diffusion in solid electrolytes for next-gen
batteries.
• 7. Tribology & Surface Science🔹 Friction & Wear: Atomic-scale study of
contact, lubrication.🔹 Adhesion & Coatings: Interaction between materials
under extreme conditions.🔹 Corrosion & Oxidation: Stability of passive films,
diffusion of corrosive species.
• ✅ Example: Simulating friction at the atomic level in lubricated surfaces.
• 8. Fluid Dynamics & Heat Transfer🔹 Molecular Fluids: Liquid-vapor
phase transitions, viscosity.🔹 Nanofluidics: Transport phenomena in
nanoscale channels.🔹 Heat Conduction: Phonon transport, thermal
conductivity of nanostructures.
• ✅ Example: Studying nanoscale heat conduction in semiconductor materials
• 9. Plasma & High-Energy Physics🔹 Plasma-Material Interactions:
Damage due to ion irradiation.🔹 Radiation Effects: Defect formation in
nuclear materials.🔹 Shock Waves & High-Pressure Physics: Impact and
explosion simulations.
• ✅ Example: Modeling defect formation in tungsten due to plasma exposure.
• 10. Machine Learning & AI-driven Simulations🔹 Neural Network
Potentials (NNP): Accelerating MD simulations with AI-driven force
fields.🔹 Automated Parameter Tuning: Using AI to optimize potential
parameters.🔹 Big Data Analysis: Extracting physical insights from large-
scale simulations.
• ✅ Example: Developing deep-learning potentials for predicting material
properties.
Ovito (GUI of LAMMPS)