QSAR 3D Heparin 4-12 Mer 4C1 Conformation In a

Complex Receptor FGF2-FGFR1 As an Anticancer

By : Umi Aniatul Jannah (16630040)

Supervisor : himmatul Baroroh M.Si

Examiner : Lu’luatul Hamidatul Ulya M.Sc
Background of the research
 CANCER

 Cancer is a cell proliferating abnormally and is

the second cause of death in humans after
cardiovascular disease. There are many types of
treatment for anticancer, such as
chemotherapy and radiotherapy. However,
high toxicity and drug resistance limit the desired
therapeutic outcome.
Background of the research

 HEPARIN

 Heparin can reduce the level of metastatic

cancer cells by blocking fibrin deposit around
tumor cells that function to protect tumor cells
from immune system attack.
Background of the research

 QSAR
 QSAR can be used to study the relationship between
molecular structure and biological activity expressed
quantitatively. The field of drug design is the most widely
used in this scope. The QSAR method is able to reduce
costs and risks in the pharmaceutical industry.
 This method is suitable for predicting drug compounds for
deadly diseases. One such disease is cancer.
Aims of the research

 To find out the  To find out what

equations that describe molecules have a
the quantitative significant effect on
relationship between the anticancer
the structure of Heparin activity of Heparin 4-
4-12 mer with 4C1 12 mer for 4C1
conformation and conformation
anticancer activity.
 Methodology
TIME : January 2020 – March 2020
PLACE : Computation Chemistry
Laboratory, Chemistry Department,
Maulana Malik Ibrahim State Islamic
University of Malang
STAGE OF THE RESEARCH
1. Geometry Optimization
2. Parameter Calculation
3. QSAR Analysis
4. selection of the Best
QSAR Equation Model
from QSAR Analysis
5. New Compound Design
Steps of the research

Geometry Optimization

9 heparin-derived compounds 4C1

conformation were made 3D structures to
find the most stable molecular structure by
semiempiric method.
Steps of the research
Docking

FGFR1 Docking with FGF2

FGFR1 Docking with FGF2 heparin

optimized with the Ab initio method using the

Hyperchem program.
Steps of the research

Parameter Calculation
1. Data on partial atomic charge
2. surface area
3. volume
4. hydration energy
5. log P
6. molar refractivity
7. molecular polarization
8. molecular mass
Steps of the research

QSAR Analysis
To obtain the QSAR equation
model, this study uses multilinear
regression analysis. Multilinear
regression analysis was performed
with the SPSS program
Steps of the research
selection of the Best QSAR Equation
Model from QSAR Analysis
The equation model that can predict the
price of biological activity that is closest
to the price of biological activity is the
best QSAR equation model.
Steps of the research
New Compound Design
The best QSAR equation model that has been
obtained is used to design a 4C1 conformational
heparin derivative with an activity as a better
anticancer than the existing 4C1 conformational
heparin derivative.