1. CTAS
  2. All Volumes and Issues
  3. Volume 6, Number 2
  4. SEARCHING OF BIOLOGICAL ACTIVITY OF S-ESTERS 4-ACETYLAMINOBENZENETHIOSULFOACID USING METHODS OF CHEMOINFORMATICS

SEARCHING OF BIOLOGICAL ACTIVITY OF S-ESTERS 4-ACETYLAMINOBENZENETHIOSULFOACID USING METHODS OF CHEMOINFORMATICS

CTAS.
2023;
, Number 2
: 76-86
https://doi.org/10.23939/ctas2023.02.076
Authors:
  1. Nazarii Kopak
1
Lviv Polytechnic National University

The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4-acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4-acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.

virtual screening
biological activity
molecular docking
Lipinski's rule
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