Work

Molecular docking studies for the identifications of novel antimicrobial compounds targeting of staphylococcus aureus

Year: 2020

Type: article

Abstract: This work include several advanced molecular docking tools to study the interactions of our newly synthesized 1,3,4-thiadiazole derivatives in the active site of penicillin binding protein and DNA gyrase against Staphylococcus aureus, the enzymes targeted for antimicrobial agents. Results such as MolDock scores, binding energies, residue binding distances, etc. were identified and discussed in this present research. The molecules with best docking results were selected in order to calculate drug likeness and bioavailability using Molinspiration software. All the compounds obey Lipinski’s rule and its extension and showed drug likeness. The pharmacokinetic parameters study was done using the AdmetSAR to display ADME and toxicity properties of these antimicrobial.

Source: Moroccan Journal of chemistry

DOI: 10.48317/imist.prsm/morjchem-v9i2.19884

Authors: Aoumeur, N., Belaidi, S., Tchouar, N., Ouassaf, M., Lanez, T., Chtita, S.

Institutions: Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf, University of Biskra, University of Eloued, University of Hassan II Casablanca

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

OpenAlex ID: W3131383738

FWCI: 0.124

Cites:

Cited by: 7

Related to: 10