Prof.Dr. Falah Shareef Abed Suhail …….Molecular properties as a function of drug potency

The role of molecular properties in drug potency is:

Activity =f(physicochemical properties and/or structural properties)

Molecular descriptors are numerical values that characterize properties of molecules.

The properties associated with activity as following:

-Topological descriptors it mean 2D molecular structure values (atomic accounts, molecular connectivity indices, substructural counts, molecular weight, weighted paths, molecular distance edges, Kappa indices, electrotopological indices……).

– Geometric descriptors meaning 3D structure values (moment of inertia, accessible surface area and volume, shadow area, length-breadth ratios, bond length, bond angls,…….)

-Physicochemical descriptors ( liquid solubility S, partition coefficient Kow, liquied vapor pressur P, Henry law constsnt Hc, boiling point Bp, Gibbs free energy G, ….)

– Electronic descriptors (most positive or negative charge, HOMO energy, LUMO energy, partial atomic charges, Dipole moment, ionization energy electron affinity, ,,,,,,)

There are some descriptions proportional to activity and contribute to activity value of same drug and its analogs according to the above equation of activity.

.

activity
Log p
The algebraic equationused to fined activity is:

Activity= Log(1/IC50)= ao + ∑ ai Xi

a0: constant

ai: contribution factor of property in activity

Xi: properties value

This expression called quantitative structure activity relation-ship QSAR

The role of molecular properties in drug potency is:

Activity =f(physicochemical properties and/or structural properties)

Molecular descriptors are numerical values that characterize properties of molecules.

The properties associated with activity as following:

-Topological descriptors it mean 2D molecular structure values (atomic accounts, molecular connectivity indices, substructural counts, molecular weight, weighted paths, molecular distance edges, Kappa indices, electrotopological indices……).

– Geometric descriptors meaning 3D structure values (moment of inertia, accessible surface area and volume, shadow area, length-breadth ratios, bond length, bond angls,…….)

-Physicochemical descriptors ( liquid solubility S, partition coefficient Kow, liquied vapor pressur P, Henry law constsnt Hc, boiling point Bp, Gibbs free energy G, ….)

– Electronic descriptors (most positive or negative charge, HOMO energy, LUMO energy, partial atomic charges, Dipole moment, ionization energy electron affinity, ,,,,,,)

There are some descriptions proportional to activity and contribute to activity value of same drug and its analogs according to the above equation of activity.

.activity
Log p
The algebraic equationused to fined activity is:

Activity= Log(1/IC50)= ao + ∑ ai Xi

a0: constant

ai: contribution factor of property in activity

Xi: properties value

This expression called quantitative structure activity relation-ship QSAR