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Pentacycloundecane lactam vs lactone norstatine type HIV protease inhibitors : binding energy calculations and DFT study. B.Honarparvar , H.G . Kruger, T. Govender , G.E . M. Maguire

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slide1

Pentacycloundecane lactam vs lactone norstatine type HIV proteaseinhibitors: binding energy calculations and DFT study

B.Honarparvar,H.G. Kruger,T. Govender,G.E. M. Maguire

Catalysisand Peptide Research Unit, School ofHealthSciences, University ofKwaZulu-Natal, South Africa

Honarparvar@ukzn.ac.za

December 2013

slide2

Structuresof PCU-lactam-EAIS, its tautomer PCU-lactim-EAIS, PCU-lactone-EAIS inhibitorsand PCU-models

slide3

Objectives

  • MD simulation
  • Binding free energy calculations
  • DFT study
slide4

Binding free energy calculations

Software: Amber12

Method: MMPB(GB)SA

slide7

MM-PB(GB)SA binding free energy calculations

The MM-PB(GB)SA method can be conceptually summarized as:

ΔGbind = Gcomplex – (Genzyme + Gligand)

where Gcomplex, Genzymeand Gligand are the free energies of the complex, the enzyme and the ligand, respectively.

slide9

Binding free energies and its components for the PCU-peptides complexedwith the HIV protease

slide10

Binding free energies and its components for the synthesized PCU-peptides complexed with the HIV protease

slide11

DFT study of PCU-models

Software: Gaussian09

Method: B3LYP

Basis set: 6-311G**

slide12

Electronic structure properties

Electrostatic Potential Map

Polarizability

NBO Analysis

Natural atomic charges

(HOMO- LUMO)

slide14

Electrostatic Potential Map

PCU-lactone

PCU-lactam

PCU-lactim

slide15

The frontiers orbitalsofPCU-models

(a) HOMO for Lactam (b) LUMO for Lactam

(a) HOMO for Lactim (b) LUMO for Lactim

(a) HOMO for Lactone (b) LUMO for Lactone

slide16

Polarizability (Å3), dipole moment (Debye) and Gibbs free solvation energy ∆Gsolv (kcal/mol) values of thePCU-models

acknowledgements
Acknowledgements
  • We thank the National Research Foundation for financial support, UKZN, and the CHPC (www.chpc.ac.za) for computational resources.