UNIVERSITY COLLEGE OF ENGINEERING
ANNA UNIVERSITY, BIT CAMPUS,
TRICHY- 620024
SYNTHESIS OF METAL-ORGANIC FRAMEWORKS (MOFs) FOR HYDROGEN FUEL
STORAGE AND MOLECULAR DOCKING ANALYSIS OF Ginkgo biloba COMPOUNDS
AGAINST CANCER TARGETS
BT3711- INDUSTRIAL TRAINING/INTERNSHIP
Presented by Under the guidance of
MAHFEERA MUBEEN N-810022214014 Dr. KUMARAN SHANMUGAM, Professor,
B. Tech-IV year, Department of Biotechnology
Department of Biotechnology, & Dr. G. MANIVANNAN, Assistant Professor,
University College of Engineering, Department of Chemistry,
Anna University, BIT Campus, Periyar Maniammai Institute of Science and Technology,
Tiruchirappalli-620 024 Thanjavur-613 403
1
INTRODUCTION
▪ Metal-Organic Frameworks (MOFs) are crystalline porous materials with high surface area and
tuneable properties, making them promising candidates for hydrogen fuel storage. Their ability
to adsorb and release gases efficiently supports clean energy applications.
▪ In parallel, molecular docking of Ginkgo biloba compounds against cancer targets helps in
understanding their binding interactions, providing insights into potential anticancer drug
development.
▪ This dual focus on MOFs and Ginkgo biloba docking highlights two critical global challenges
which are renewable energy development and cancer therapy.
LITERATURE REVIEW
Materials and Experimental
S.No Objective Results and Findings Reference
Methods Comparison
Identified the
Functionalized Supports our use of
Explore strategies functionalization as a Rowsell, J. L. C.,
MOFs synthesized amino acids as organic
1. for H₂ storage in route to enhance & Yaghi, O. M.
and tested for H₂ linkers to tailor MOF
MOFs. uptake and binding (2005)
adsorption. hydrogen adsorption.
strength.
Demonstrated that
Synthesized MOFs Using stoichiometric
amino acids can act as
Explore amino acid- using L-glutamic calculations of amino
effective natural
based MOFs as non- acid as linker and acid linkers, ligands Demirci, Sahiner,
2. linkers, yielding
toxic linkers in MOF Co²⁺/Ni²⁺/Cu²⁺/Zn² and metal particles Sunol. (2019)
MOFs with
synthesis. ⁺ salts via ethanol aligns directly with
measurable porosity
reflux. our synthesis method.
and functionality.
LITERATURE REVIEW
Materials and Results and Experimental
S.No Objective Reference
Methods Findings Comparison
Shows the potential of
amino acids
Introduced Stability
To enhance (containing N/O Wang, P., Zhang, Z.,
phosphonate significantly
3. MOF hydrolytic functional groups) as Zhao, X., & Liu, H.
linkers instead of improved without
stability alternative linkers for (2018)
carboxylates. loss of adsorption.
stability and
functionality.
Established that
To summarize Using MOFs to Provides foundational
open metal sites,
the effect of review its design principles that
functional groups,
framework activation, guides our approach Sculley, Yuan &
4. and structure tuning
features on H₂ functionalization, toward tailoring MOF Zhou. (2011)
(e.g., catenation)
storage catenation, metal structure and
critically enhance
performance. sites, and doping. chemistry.
H₂ storage.
LITERATURE REVIEW
Materials and Results and Experimental
S.No Objective Reference
Methods Findings Comparison
Aligns with our
Summarized
Highlighted strong docking of Ginkgo Ahmad Mir, S.,
pharmacological
Review flavonoids anticancer potential biloba flavonoids Dar, A., Hamid,
5. activities and
as anticancer agents. of flavonoids via (quercetin, ginkgetin, L., & Bader, G.
molecular docking
multiple pathways. bilobalide) against N. (2023)
studies.
cancer targets
Used molecular
Evaluate binding docking Validates the
Demonstrated
potential of Ginkgo (AutoDock Vina) computational
strong ligand–target
biloba and network docking approaches
binding affinities Wang, Chen, Ma
6. phytochemicals pharmacology on and confirms Ginkgo
and engagement in & Sun. (2024)
against NSCLC compounds like compounds as
key cancer
targets via molecular quercetin, against promising cancer-
pathways.
docking. targets such as target agents.
TP53, AKT1.
OBJECTIVES
▪ To synthesize metal–organic frameworks (MOFs) using amino acids as organic
linkers and metal ions as nodes through simple reaction conditions without advanced
machinery.
▪ To perform molecular docking studies of bioactive compounds from Ginkgo biloba
with cancer-related protein targets, assessing their binding affinity and therapeutic
potential.
SOURCES
Amino Acids (Organic Linkers): Tryptophan, L-Phenylalanine, Tyrosine
Metal Salts (Copper (II) Sulphate Pentahydrate): Procured from the chemistry laboratory.
Ligands (Imidazole, 2-Methylimidazole, Peptone): Collected from the laboratory chemical stock.
Docking Software & Protein Data: Bioactive compounds from Ginkgo biloba sourced from
PubChem, and cancer-related protein structures obtained from the Protein Data Bank (PDB) for
molecular docking studies.
METHODOLOGY
(i) MOFs Synthesis (ii) Molecular Docking Analysis
Reagent preparation Ligand Selection
Metal and Ligand addition Protein Targeting
Preparation of Ligand and Protein
Mixing structures
Reaction under Laboratory Docking using PyRx Software
Conditions
Binding Affinity & Interaction
Crystal Precipitation in
Analysis
Test Tube
Experiment Concluded Results Documented
RESULTS- MOFs SYNTHESIS
(i) Imidazole, L-Tyrosine and Copper (II) sulphate pentahydrate
Comparison of solvent systems used in MOF Partial crystal formation (MOFs)
synthesis — from left to right: ethanol– observed in water solvent system
water mixture, distilled water, and ethanol.
RESULTS- MOFs SYNTHESIS
(i) 2-Methyimidazole, L-Tyrosine and Copper (II) sulphate pentahydrate
Comparison of solvent systems used in MOF Abundant MOF crystal formation
synthesis — from left to right: ethanol– observed using water as the solvent.
water mixture, distilled water, and ethanol.
RESULTS- MOFs SYNTHESIS
(i) Imidazole/2-Methylimidazole, L-Tyrosine, and Copper(II) Sulphate Pentahydrate (2:2:1 Molar Ratio)
Observation of tubes with 2:2:1 molar ratio Vigorous crystal formation (MOFs)
of 1- Imidazole and 2- 2-Methylimidazole observed under optimized conditions
RESULTS- MOLECULAR DOCKING
(i) Molecular docking interaction of (ii) Molecular docking of Ginkgetin (iii) Docking interaction of Bilobalide
Quercetin with Chain A of JNK2 with Chain A of the PI3Kα protein with Chains G and H of the Caspase-8
protein (PDB ID: 3E7O) (PDB ID: 7PG5) protein (PDB ID: 1QDU)
Binding affinity of −7.3 kcal/mol Binding affinity of –6.9 kcal/mol Binding affinity of −7.1 kcal/mol
Molecular Docking analysis of interactions between Ginkgo compounds and cancer targets.
CONCLUSIONS
▪ The MOFs synthesis successfully designed and created custom structures that act like
microscopic, spongelike cages that makes them excellent candidates for storing hydrogen
fuel safely and efficiently.
▪ The molecular docking analysis reveals that specific bioactive compounds from Ginkgo
biloba exhibit strong binding affinities to key cancer targets.
REFERENCES
1. Ahmad Mir, S., Dar, A., Hamid, L., Nisar, N., Malik, J. A., Ali, T., & Bader, G. N. (2023). “Flavonoids as promising
molecules in cancer therapy: An insight.” Current Research in Pharmacology & Drug Discovery, 6, 100167.
2. Demirci, Ş., Şahiner, N., & Sunol, A. K. (2019). “Amino acid-based metal–organic frameworks: Synthesis,
characterization, and potential biomedical applications.” In Proceedings of the 2019 AIChE Annual Meeting (Paper
101h), Materials Engineering and Sciences Division.
3. Rowsell, J. L. C., & Yaghi, O. M. (2005). “Strategies for hydrogen storage in metal–organic frameworks.”
Angewandte Chemie International Edition, 44(30), 4670–4679.
4. Sculley, J., Yuan, D., & Zhou, H.-C. (2011). “The current status of hydrogen storage in metal–organic frameworks—
updated.” Energy & Environmental Science, 4(8), 2721–2735.
5. Wang, M., Li, R., Bai, M., & Zhou, X. (2024). “Exploration of Ginkgo biloba leaves on non-small cell lung cancer
based on network pharmacology and molecular docking.” Medicine (Baltimore), 103(9), Article e37218.
6. Wang, P., Zhang, Z., Zhao, X., Yang, Y., & Liu, H. (2018). “Enhancing the hydrolytic stability of MOFs by
incorporating phosphonate linkers.” Dalton Transactions, 47(12), 4023–4032.
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