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INTERACTION PARAMETERS/MOLECULAR DOCKING
UNDERSTANDING BIOMEDICAL
RESEARCH STUDIES:
SOREMEKUN OLADIMEJI
CONTENTS
Interactions Parameters
01
Assay Selection
02
Molecular Docking
03
INTERACTION PARAMETERS
01
Interaction Parameters 🖜
Interaction parameter refers to the
cellular, macromolecular, and atomistic
effects of pathogenic and physiological
interactions in a biological system.
Every research study is designed to assay
for key interaction parameters.
Interaction Parameters Assays(I.P.A)
This is the jargon that defines the
experiment type that will carried out
to assess the interaction parameters
in any biological system.
There are two types. They are:
• Biophysical interactions assays
• Biological consequence(s) assays
What is
I.P.A?
Types of
I.P.A
🖜
ASSAY SELECTION
02
Biophysical Interaction Assays
What are these assays?
Biophysical interactions, which are the macro
and micro- molecular associations in the
living system are assayed through the
following experimental methods.
• Macromolecular Crystallography e.g protein
crystallography
• Computer Aided Drug Design e.g molecular
docking, molecular dynamics simulation.
• Gravimetric Analysis e.g Quartz Crystal
Microbalance(QCM)
• Biolayer Interferometry(BLI).
🖜
Biological Consequence Assays
What are these?
We assess the outcome of the biomolecular
interactions taking place in the living
system.
These biological outcomes can be
transcriptomic, proteomic, cellular and/or
morphological.
• Blots e.g western blot, northern blot
• Enzyme-linked Immunosorbent Assay(ELISA)
• Spectrophotometry
• Microscopy
🖜
Nota Bene!
How do I choose the right assays
for my study?
🖜
It's vital to remember that identifying and
understanding the relevant biomolecular
pathway(s) will help you choose the best
assay(s) to utilize in your research project.
This only suggests that the selection of an
assay is dependent upon the biomolecular
pathway(s) of the pathogenic condition being
investigated in every given research.
MOLECULAR DOCKING
03
Molecular docking?
● The goal of ligand-protein
docking/protein-protein
docking is to predict the
predominant binding mode(s)
of a ligand with a protein
of known three-dimensional
structure.
Steps involved in molecular docking
Accession and Preparation of implicated
protein targets.
Protei
ns
Accession and Preparation of
compounds/ligands/drugs of study.
Ligand
s
Molecular docking and visualization of the
docking analysis.
D-R
Complex
Final
step!
Druglikenes
s
Pharmacokinetic accession of the
ligands of study using various
cheminformatics parameters.
Are they
druggable
?
WHY PROTEINS?
The knowledge of your protein
target is the most crucial of all
molecular docking steps.
Protein(s) of study
shouldn’t be retrieved
without prior
understanding of its
structure(tertiary
structure-3D) as this tells
us a lot about it
function(s).
UNDERSTANDING
PROTEINS
(To be continued!)
Grazie!

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Understanding research studies.pptx.pdf

  • 1. INTERACTION PARAMETERS/MOLECULAR DOCKING UNDERSTANDING BIOMEDICAL RESEARCH STUDIES: SOREMEKUN OLADIMEJI
  • 4. Interaction Parameters 🖜 Interaction parameter refers to the cellular, macromolecular, and atomistic effects of pathogenic and physiological interactions in a biological system. Every research study is designed to assay for key interaction parameters.
  • 5. Interaction Parameters Assays(I.P.A) This is the jargon that defines the experiment type that will carried out to assess the interaction parameters in any biological system. There are two types. They are: • Biophysical interactions assays • Biological consequence(s) assays What is I.P.A? Types of I.P.A 🖜
  • 7. Biophysical Interaction Assays What are these assays? Biophysical interactions, which are the macro and micro- molecular associations in the living system are assayed through the following experimental methods. • Macromolecular Crystallography e.g protein crystallography • Computer Aided Drug Design e.g molecular docking, molecular dynamics simulation. • Gravimetric Analysis e.g Quartz Crystal Microbalance(QCM) • Biolayer Interferometry(BLI). 🖜
  • 8. Biological Consequence Assays What are these? We assess the outcome of the biomolecular interactions taking place in the living system. These biological outcomes can be transcriptomic, proteomic, cellular and/or morphological. • Blots e.g western blot, northern blot • Enzyme-linked Immunosorbent Assay(ELISA) • Spectrophotometry • Microscopy 🖜
  • 9. Nota Bene! How do I choose the right assays for my study? 🖜 It's vital to remember that identifying and understanding the relevant biomolecular pathway(s) will help you choose the best assay(s) to utilize in your research project. This only suggests that the selection of an assay is dependent upon the biomolecular pathway(s) of the pathogenic condition being investigated in every given research.
  • 11. Molecular docking? ● The goal of ligand-protein docking/protein-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure.
  • 12. Steps involved in molecular docking Accession and Preparation of implicated protein targets. Protei ns Accession and Preparation of compounds/ligands/drugs of study. Ligand s Molecular docking and visualization of the docking analysis. D-R Complex
  • 13. Final step! Druglikenes s Pharmacokinetic accession of the ligands of study using various cheminformatics parameters. Are they druggable ?
  • 14. WHY PROTEINS? The knowledge of your protein target is the most crucial of all molecular docking steps. Protein(s) of study shouldn’t be retrieved without prior understanding of its structure(tertiary structure-3D) as this tells us a lot about it function(s).