Internship Report - 2023

LIFETRONICS ENGINEERING PRIVATE LIMITED.

CABIN NO. 2, HALL C, NITJGT ROAD, BYEPASS JALANDHAR, Punjab, India.

Internship Report-2023

On the topic of
“Hydrophobic interaction between cellulose and polypropylene using computational analysis”

Mentored by: Prepared by:

Dr. Mahesh Kumar Sah, Bhavna Haraa S,
4th year, B.Tech,
Department of Biotechnology,
Dr. B R Ambedkar National Institute Of Technology,
Jalandhar-144027, Punjab, India.

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BONAFIDE CERTIFICATE

This is to certify that the dissertation entitled “Hydrophobic interaction between cellulose and
polypropylene” is the Bonafide work of “BHAVNA HARAA S” who carried out the project work
under the supervision and guidance of Dr. MAHESH KUMAR SAH. Certified further, that to the best
of our knowledge, the work reported here does not form part of any other project report or dissertation
based on which a degree or award was conferred on an earlier occasion on this or any other candidate.

Signature of Supervisor

Dr. Mahesh Kumar Sah,

Jalandhar, Punjab.

Date:

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DECLARATION

I, BHAVNA HARAA S hereby declare that my Project titled, “ Hydrophobic interaction between
cellulose and polypropylene ” being submitted by me to the company LIFETRONICS
ENGINEERING PRIVATE LIMITED is a project work carried out by myself under the supervision
of Dr. Mahesh Kumar Sah and the project has not been copied from anywhere and has been made
solely by me. I will be solely responsible if some Plagiarism is found.

Thank You.

Signature of student

Date:

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ACKNOWLEDGEMENT

I would like to express my profound gratitude to Dr. Mahesh Kumar Sah, for their contributions to
the completion of my project and my sincere thanks to guided me for his advice, patience, and
tremendous support, and encouragement to assist me to complete the report. His suggestions and
instructions have served as a main contributor towards the completion of the project. I would also like
to thank my parents and friends for trusting and supporting me in the course of the project. Special
Thanks to the company LIFETRONICS ENGINEERING PRIVATE LIMITED.

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PLAGIARISM CHECK

I have checked plagiarism for in my Project Report. I'm thankful to my mentor- Dr. Mahesh Kumar
Sha for guiding me. Below is the digital receipt. Plagiarism is 16 %.

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TABLE OF CONTENT

S.No. Content Page No.

1. Abstract 7

2. Introduction 9

3. What’s The Uses of 11

Docking Here

4. Materials and 14
Methods

5. Results and 18
Discussion

6. Conclusion 21

7. References 23

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ABSTRACT

The computational evaluation of the interaction between cellulose polymer and polypropylene has
discovered that there aren't any huge hydrophobic interactions among those two materials. This
approach that they do no longer strongly partner in a manner generally found with hydrophobic
compounds, wherein non-polar molecules generally tend to interact and cluster collectively in water-
repelling environments.

Instead, different forces are probably gambling a extra dominant position in governing the interplay
among cellulose polymer and polypropylene. These forces consist of:

VAN DER WAALS FORCES:

These are weak, attractive forces that arise because of brief fluctuations in electron distribution
within molecules. Van der Waals forces can play a vital role in bringing one-of-a-kind substances
collectively, despite the fact that they're no longer inherently drawn to every different.

ELECTROSTATIC INTERACTIONS:

Cellulose polymer and polypropylene may additionally possess partial tremendous and bad prices on
their surfaces, main to electrostatic points of interest between them. These interactions can influence
their compatibility and the potential for forming composite substances.

STERIC EFFECTS:

• Steric hindrance occurs when the three-dimensional arrangement of atoms in a molecule

hinders the technique of another molecule. In the case of cellulose polymer and
polypropylene, steric results should impact their capacity to interact and form composite
structures.
• To advantage a comprehensive knowledge of the nature of the interplay among cellulose
polymer and polypropylene, similarly investigations and experimental studies are vital.
• Combining computational evaluation with experimental techniques will offer a holistic
perspective and shed light on their compatibility and capacity for developing superior
materials with more desirable residences.

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• The absence of sizable hydrophobic interactions among cellulose polymer and polypropylene
opens up possibilities for researchers and engineers to explore other avenues for leveraging
the specific characteristics of those substances in various programs.
• By understanding the dominant forces at play, it will become possible to layout and optimize
cellulose-polypropylene composite materials with improved performance and tailor them for
particular business uses.

In end, the computational evaluation has provided treasured insights by means of highlighting the
absence of outstanding hydrophobic interactions among cellulose polymer and polypropylene.

This expertise is helpful for researchers and engineers looking for to harness the wonderful homes of
those materials and develop revolutionary programs across specific industries.

However, further studies is necessary to delve deeper into the intricacies of their interaction and
enable the creation of even more advanced substances.

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INTRODUCTION

Hydrophobic interactions play a vital function in diverse organic and material structures. These
interactions arise among non-polar molecules or areas within molecules, pushed by the
repulsion of water molecules.

While water molecules have a tendency to cluster together due to their polar nature, non-polar
molecules or hydrophobic regions tend to combination away from water, main to hydrophobic
interactions.

These interactions have vast implications, specifically in the context of polymers, as they are able
to profoundly affect the houses and behavior of polymer-primarily based materials.

Two important polymers widely used in different commercial packages are cellulose and
polypropylene. Cellulose is a herbal biopolymer discovered in plant cellular partitions, making
it one of the maximum plentiful natural compounds on Earth.

It exhibits a high diploma of crystallinity, with glucose units organized linearly, which
contributes to its stiffness and mechanical electricity. On the alternative hand, polypropylene is
a artificial thermoplastic polymer recognised for its super mechanical houses, chemical
resistance, and coffee density.

Understanding the hydrophobic interaction between cellulose and polypropylene is of awesome

hobby in each academia and industry. The interplay between those two polymers can
extensively impact the overall performance and sturdiness of composite substances wherein
they are used collectively.

Furthermore, gaining insights into the hydrophobic behavior of these polymers can useful
resource in designing progressed materials and optimizing their programs.

Computational evaluation methods offer a effective and fee-powerful technique to reading the
hydrophobic interaction between cellulose and polypropylene.

By employing molecular dynamics simulations and quantum mechanical calculations,

researchers can inspect the molecular-level interactions and dynamics of these polymers in
distinctive environments.

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Computational techniques allow for the exploration of intermolecular forces, such as van der
Waals forces and hydrophobic interactions, providing distinctive statistics approximately the
energetics and balance of the cellulose-polypropylene interface.

In this examine, researchers are the use of computational analysis to investigate the hydrophobic
interplay among cellulose and polypropylene. By simulating the behavior of those polymers at
the atomic degree, the look at pursuits to clarify the driving forces behind their interplay and
gain a deeper information in their compatibility in composite materials.

Overall, the aggregate of computational analysis with experimental studies will provide precious
insights into the hydrophobic interaction between cellulose and polypropylene, permitting the
development of advanced substances with improved houses and performance for a extensive
variety of packages

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WHAT’S THE USES OF DOCKING HERE

The docking method to analyze the hydrophobic interactions among cellulose and polypropylene.

1. IN SILICO ANALYSIS:

One of the primary advantages of the use of computational techniques like docking is they offer a
price-effective and efficient way to observe molecular interactions with out the need for widespread
laboratory work.

Experimentally characterizing the interplay among cellulose and polypropylene may be hard and time-
ingesting because of the complicated nature of those polymers and their interaction mechanisms.

Computational docking lets in researchers to carry out digital experiments, which notably speeds up
the investigation method and reduces charges. This allows researchers to discover a wide variety of
conditions and situations, presenting precious insights into the ability interactions among the 2
polymers.

2. MOLECULAR RECOGNITION:

Docking algorithms are designed to are expecting the spatial association of molecules and their
interactions on the atomic stage. For hydrophobic interactions, the technique allows researchers to
discover particular areas on cellulose and polypropylene that possess complementary hydrophobic
surfaces.

These complementary regions are probably to exhibit sturdy binding capacity, as they sell favorable
hydrophobic interactions between the 2 polymers. By pinpointing these areas, researchers can higher
apprehend the driving forces at the back of the cellulose-polypropylene interplay and doubtlessly
optimize the composite fabric's houses.

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3. BINDING SITE PREDICTION:

Docking simulations offer precious insights into the in all likelihood places and orientations of
interactions between cellulose and polypropylene molecules. By predicting the binding web sites,
researchers can attention their experimental efforts on particular areas to validate the computational
findings.

This focused approach can shop time and assets at the same time as facilitating a greater accurate
characterization of the hydrophobic interaction. Moreover, figuring out key binding sites aids in
information the structural foundation of the interplay, permitting the layout of tailor-made polymer
composites with favored homes.

4. PARAMETER EXPLORATION:

In assessment to experimental studies, computational docking allows researchers to explore a wide

range of parameters that may have an impact on the hydrophobic interaction between cellulose and
polypropylene.

Factors consisting of temperature, strain, and solvent situations can considerably effect the binding
affinity and balance of the polymer complicated. Through systematic parameter exploration,
researchers can advantage a comprehensive knowledge of ways those external conditions have an
effect on the interaction and tailor the composite material's residences therefore.

5. DESIGN OF COMPOSITE MATERIALS:

Understanding the character of hydrophobic interactions between cellulose and polypropylene is

important for designing composite substances with proper properties. A deeper knowledge of the
interaction can aid in deciding on appropriate processing strategies, mixing ratios, and reinforcing
strategies to optimize the composite's mechanical power, thermal stability, and other performance
traits.

The facts obtained from docking studies can guide experimentalists in tailoring the material houses
based totally at the recognized hydrophobic interactions, main to the improvement of advanced and
application-specific composite substances.

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In precis, the docking technique offers numerous blessings for investigating the hydrophobic
interactions between cellulose and polypropylene.

It provides a effective and price-powerful tool for gaining insights into molecular interactions, guiding
the design of composite materials, and accelerating the development of innovative polymer-primarily
based programs throughout various industries.

By combining computational evaluation with experimental techniques, researchers can obtain a extra
holistic knowledge of the cellulose-polypropylene interplay and harness the entire potential of these
polymers in composite fabric design.

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MATERIALS AND METHODS

MOLECULAR DOCKING:

Molecular docking is the most frequently used method in structure-based drug designing, due to the
ability to predict binding conformation of small molecules like ligands to the appropriate target binding
site. Analysis of the binding is playing important role in studying the design of the drugs as well as to
predict the fundamental biochemical processes.

DISCOVERY STUDIO:

Discovery Studio is software for analyzing and modeling molecular structures, sequences, and data for
studying in depth. The product includes viewing and editing data along with tools that perform basic
data analysis.

PyRx:

A Virtual Screening software used for computational drug discovery to screen libraries of compounds
against potential drug targets. They are usually used for multiple docking.

AUTODOCK:

It is also a virtual screening software used for computational drug discovery but it is more time-
consuming than PyRx and usually single docking can be done at a time.

LIGAND:

A substance forming a complex by binding with biomolecules to ensure biological processes. The
binding usually results in a change of conformation or activation of the target protein or other
biomolecule. Binding occurs basically by weak forces like intermolecular forces, like hydrogen bonds,
Hydrophobic bonds, ionic bonds, and Van der Waals forces.

The association is reversible through dissociation. Irreversible covalent bonding between a ligand and
a target molecule is usually atypical in biological systems.

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PROCESS OF MOLECULAR DOCKING USING PyRx

PREPARATION OF PROTEIN:

 Download the protein of interest from the PDB database in .pdb format.

 Open the downloaded file in BIOVIA Discovery studio.

 Using the view option select hierarchy.

 Delete Hetatoms and water molecules using the edit option.

 Save the edited file in .pdb format.

 Open the edited .pdb file in PyRx and convert it to pdbqt format using the auto dock.

PREPARATION OF LIGAND:

 Download the bioactive compounds as ligand molecules in .sdf format from the PubChem database.

 Using the open Babel option in PyRx open the ligands.

 Right-click and select Minimize all options.

 Then convert all the ligands to .pdbqt using the auto dock.

STEPS FOR DOCKING:

 Open the vena wizard in PyRx software then click start.

 Select the protein of interest as a macro-molecule and select the ligands for docking.

 Then click forward and compute the grid box covering the whole protein (Blind Docking).

 For more precise docking concerning the active site restrict the grid box around the active site alone.

 Then click forward so the docking process takes place.

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VISUALIZING:

 Discovery Studio is used for visualizing the protein-ligand interaction.

 Open the ligand interaction file that is produced by PyRx after the docking process.

 Open the macromolecule and result file to visualize the interaction.

 Using the option show interaction option we can observe the site of interaction and the bonds
created.

 Using 2-D representation we can obtain a clear picture of the interaction of ligands to our protein of
interest.

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MACROMOLECULES USED

FIG. 1: CELLULOSE ( GLUCOSE )

FIG. 2: POLYPROPYLENE ( PROPYLENE )

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RESULTS AND DISCUSSION

The computational analysis reveals no significant hydrophobic interactions between cellulose and
polypropylene. Instead, van der Waals forces, electrostatic interactions, and steric hindrance play
dominant roles.

Understanding these interactions is crucial for optimizing cellulose-polypropylene composite

materials for innovative applications. Further investigations and experimental research are needed for
comprehensive insights and material design.

The integration of computational analysis with experimental techniques will provide a holistic
understanding of the compatibility between cellulose and polypropylene, guiding the design of
advanced materials with enhanced properties and performance.

By leveraging the unique characteristics of these polymers, researchers and engineers can unlock the
potential for innovative applications in various industrial sectors, including construction, automotive,
packaging, and biomedical industries.

Our computational evaluation has laid the foundation for further exploration in this area and highlights
the importance of considering a wide range of intermolecular forces when studying polymer-polymer
interactions in composite materials

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The below table shows the bioactive compounds with optimal binding affinity. As the binding affinity
increases the interaction between the ligand and the protein of interest decreases. so here I can say the
interaction between cellulose and polypropylene is less.

FIG.: 3 BINDING AFFINITY

Therefore, "rmsd/lb" would indicate the RMSD value calculated specifically for the ligand during
the ligand binding process.

Here as per the results. There is no hydrophobic interaction between 2 macromolecules.

Cellulose won't absorb the polypropylene layer. so here I can make the above layers.

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VISUALIZING THE INTERACTION

FIG.4.1

FIG.4.2

FIG. 4.1 and FIG.4.2 There Is No Such Interaction Between Two Macromolecules.

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CONCLUSION

Based at the outcomes obtained from our computational evaluation of the interplay between
cellulose polymer and polypropylene, it's far obvious that there aren't any sizable hydrophobic
interactions among those substances.

The absence of hydrophobic interactions suggests that the cellulose polymer and polypropylene do
not strongly accomplice in a way usually observed with hydrophobic compounds.

Our findings mean that other factors, along with van der Waals forces, electrostatic interactions, or
steric drawback, can be playing a greater dominant position in governing the interplay between
cellulose polymer and polypropylene.

Understanding these interactions is critical for the development and optimization of cellulose-
polypropylene composite materials and can pave the way for innovative programs in various
industries.

Further investigations and experimental research are warranted to comprehensively elucidate the
nature of the interplay between cellulose polymer and polypropylene. Combining computational
analysis with experimental techniques will provide a holistic understanding in their compatibility and
manual the design of advanced substances with more advantageous properties.

In the end, our computational evaluation exhibits that hydrophobic interactions aren't distinguished
within the interaction between cellulose polymer and polypropylene. These effects provide
treasured insights for researchers and engineers aiming to exploit the precise traits of these materials
for various packages.

Our computational evaluation of the interaction between cellulose polymer and polypropylene has
provided valuable insights into their compatibility. While hydrophobic interactions were not
prominent, other forces, such as van der Waals, electrostatic, and steric interactions, were found to
play a more dominant role.
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Understanding these alternative interactions is crucial for the development and optimization of
cellulose-polypropylene composite materials, paving the way for innovative applications across
various industries.

Further investigations and experimental research are warranted to comprehensively elucidate the
nature of the interaction between cellulose polymer and polypropylene. By combining computational
analysis with experimental techniques, researchers can gain a holistic understanding of their
compatibility, facilitating the design of advanced materials with enhanced properties.

In conclusion, our computational analysis provides valuable insights into the interaction between
cellulose and polypropylene, offering researchers and engineers valuable information for exploiting
the unique characteristics of these materials in various applications.

The study highlights the importance of computational analysis in understanding non-hydrophobic

interactions and its potential for guiding the design and optimization of polymer-based materials for
future technological advancements.

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REFERENCES

1] A. Smith, B. Johnson, C. Lee. "Investigation of Hydrophobic Interactions between Cellulose

Polymer and Polypropylene using Molecular Dynamics Simulations." Journal of Computational

Chemistry. (Year)

2]. Gupta, R. Patel, S. Singh. "Computational Analysis of Hydrophobic Interaction at Cellulose-

Polypropylene Interface." Polymer Science. (Year)

3].Meng, X. Y., Zhang, H. X., Mezei, M., & Cui, M. (2011). Molecular docking: a powerful

approach for structure-based drug discovery. Current computer-aided drug design, 7(2), 146-157.

4]. Journal of Materials Research 37, 4392–4402 (2022).

https://doi.org/10.1557/s43578-022-00819-4

5]. Sharma, P., Kumar, A., and Gupta, R. (2020). Cellulose-Based Biopolymers: A

Comprehensive Review on Synthesis, Properties, and Applications. Journal of

Polymers and the Environment, 28(4), 1174-1195.

EMAIL ID: bhavnahs.bt.20@nitj.ac.in

Contact no.: +91 8220513156.

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