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Q uantitative S tructure- A ctivity R elationship

Q uantitative S tructure- A ctivity R elationship. The basic assumption of QSAR is that there are some quantitative relationships between the microscopic (molecular structure) and the macroscopic (empirical) properties (particularly biological activity) of a molecule.

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Q uantitative S tructure- A ctivity R elationship

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  1. Quantitative Structure-Activity Relationship The basic assumption of QSAR is that there are some quantitative relationships between the microscopic (molecular structure) and the macroscopic (empirical) properties (particularly biological activity) of a molecule

  2. Physico-chemical descriptors • General(Melting point, Boiling point, Vapour pressure, Dissociation constant (pKa), Activation energy, Heat of reaction, Reaction rate constant (k), Reduction potential) • Hydrophobicity(Partition coefficient, P, Rm coefficient from reverse-phase chromatography, Solubility in water (S) ) • Quantum-chemical(Molecular orbital indices such as: Electron density and Bond reactivity, Electron polarizability, Charge of atom) • Steric (Molecular volume, Molecular shape, Molecular surface area, Molecular refractivity (MR), Substructure shape, Taft steric substituent constant (Es), Verloop STERIMOL constants (L; B1 - B5) ) • Electronic (Hammett constant, Taft polar substituent constant, Ionization potential, Dielectric constant, Dipole moments, H-bonding (HB))

  3. Enade dkk., QSAR of Curcumin and Its Derivatives as GST inhibitor C2’ C3’ C1’ C4’ curcumin C6’ C5’ Log 1/IC50 = -2.238 –17,326 qC2’ + 1.876 qC4’ + 9.200 qC6’ GST = glutathione S-transferase

  4. Yuliana dkk., QSAR of benzalaceton and Its derivatives as antimutagenic 2 3 1 1’ 4 3’ 6 2’ 5 benzalaceton 4’ Log 1/IC50 = 82,579 + 31,061 qC1 + 3,636 qC2 + 0,567 qC3 + 0,761 qC4+ 1,967 qC5+ 26,025qC6 + 27,396 qC1’ + 457,342 qC3’ + 108,727 qC4’ – 160,925 qO

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