Study of Anti-Tuberculosis Activity Behaviour of Natural Kaurane and Trachylobane Diterpenes Compared with Structural Properties Obtained by Theoretical Calculations.

Ana C F SoaresMirela M W CabralCarlos H G MartinsAlexsandro E FerreiraPedro A S BergamoLeonida K OmosaJacob O MidiwoRenato L T ParreiraVladimir C G Heleno

Published in: Natural product communications (2019)

A set of seven diterpenes, three kauranes and four trachylobanes, isolated from the African plant Psiadia punctulata were assayed against Mycobacterium tuberculosis and reached activity comparable with cycloserine, a second line drug used to treat tuberculosis (TB). Several structural properties of those diterpenes, such as lipophilicity, HOMO and LUMO energies, charge density, and intramolecular hydrogen bond (IHB) formation, were obtained by theoretical calculations and compared with their activities. Peculiar correlations were observed, especially between activity, lipophilicity and IHB formation.

Keyphrases

mycobacterium tuberculosis
density functional theory
pulmonary tuberculosis
molecular dynamics
molecular dynamics simulations
emergency department
hiv aids
adverse drug
monte carlo
hepatitis c virus
antiretroviral therapy