0000000000306877
AUTHOR
Njabulo Joyfull Gumede
Experimental-Like Affinity Constants and Enantioselectivity Estimates from Flexible Docking
Experimental-like affinity constants and enantioselectivity estimates, not predicted so far computationally, were obtained using a novel flexible modeling/docking combined strategy. The S- and R-warfarin-human serum albumin (HSA, site I) complexes were used as an interaction model. The process for a verified estimation includes the following: (i) ionized open chain forming at physiological pH (a recent focus); (ii) conformational search (molecular mechanics and Monte Carlo methods); (iii) rigid protein-flexible ligand docking (GlideXP) generating low energy paired S- and R-poses; (iv) graphical comparison against the X-ray crystal structure (unsatisfactory verification step); (v) quantum po…
Toward a Quality Guide to Facilitate the Transference of Analytical Methods from Research to Testing Laboratories: A Case Study
Abstract At present, there is no single viewpoint that defines QA strategies in analytical chemistry. On the other hand, there are no unique protocols defining a set of analytical tasks and decision criteria to be performed during the method development phase (e.g., by a single research laboratory) in order to facilitate the transference to the testing laboratories intending to adapt, validate, and routinely use this method. This study proposes general criteria, a priori valid for any developed method, recommended as a provisional quality guide containing the minimum internal tasks necessary to publish new analytical method results. As an application, the selection of some basic internal qu…