Luciano Vio

TL;DR: Molecular modeling investigations showed that the active compounds may interact at the active site of the mycobacterial cytochrome P450-dependent sterol 14alpha-demethylase in the sterol biosynthesis pathway and that their binding free energy values are in agreement with their MIC values.

TL;DR: [5-(Pyridin-2-yl)-1,3,4-thiadiazol- 2-ylthio]acetic acid arylidene-hydrazide derivatives were synthesized and tested for their in vitro antimycobacterial activity and some compounds showed a feable activity against a strain of Mycobacterium tuberculosis.

TL;DR: This study presents for the first time the 3D model of the σ1 receptor protein as obtained from homology modeling techniques, shows the applicability of this structure to docking-based virtual screening, and defines a computational strategy to optimize the results based on a combination of 3D pharmacophore-based docking and MM/PBSA free energy of binding scoring.

TL;DR: In this article, a series of 5-substituted 2-arylamino-1,3,4-thiadiazole derivatives was prepared and the antimicrobial activity of these compounds against some strains of bacteria and a strain of Candida albicans was determined, together with that of corresponding thiosemicarbazone derivatives, which are intermediates in the synthetical procedure.

TL;DR: Molecular modelling investigations showed that the active new compounds may interact at the active site of both the fungal and the mycobacterial cytochrome P450-dependent sterol-14alpha-demethylase and that the calculated binding free energy values are in agreement with the corresponding MIC values.