AI-driven virtual screening for combatting antibiotic resistance: a promising therapeutic approach
Manal Ghatesse1,2✉, Hicham Charoute3, Fouzia Hmimid1, Mostafa Kabine1, Noureddine Bourhim1, Yassine Zouheir2
- 1 Laboratory of Health, Environment and Biotechnology, Faculty of Sciences Ain Chock, Hassan II University, Casablanca, Morocco.
- 2 Laboratory of Molecular Bacteriology, Institut Pasteur du Maroc, Casablanca, Morocco.
- 3 Research Unit of Epidemiology, Biostatistics and Bioinformatics, Institut Pasteur du Maroc, Casablanca, Morocco.
Received 6 November 2026 · Accepted 7 November 2026 · Published 7 November 2026
DOI: https://doi.org/10.5281/zenodo.24044079
Article PDF · Original poster (PDF)
- views
- 8
- downloads
- 4
- countries
- 3
Since publication · journal site and Zenodo archive · robots excluded
Key messages
- The compound demonstrates higher binding affinity to beta-lactamase enzymes than the commercial inhibitor clavulanic acid.
- Molecular dynamics simulations confirm the stability of the compound under physiological conditions.
- ADMET predictions indicate that the compound has favorable drug-likeness and pharmacokinetic properties, supporting its therapeutic potential.
Abstract
Introduction
The emergence of multi-resistant and pan-resistant enterobacteria to betalactam antibiotics poses a significant threat to human health. The prevailing resistance mechanism in enterobacteria involves the production of beta-lactamases, enzymes that break down the beta-lactam cycle. Thus, compounds inhibiting these enzymes seem promising candidates for potential drugs.
Materials and methods
The study employed three main methods: 1) Virtual screening using molecular docking with Autodock Vina to identify potential inhibitors of beta-lactamase enzymes; 2) Molecular dynamics simulations using Desmond software to assess the stability of the compound-target interactions; 3) ADMET prediction using Admet AI to evaluate the pharmacokinetic properties and drug-likeness of the selected compound.
Results
The results highlight compound's effectiveness, with a binding affinity of -11.458 kcal/mol, surpassing that of the commercial beta-lactam inhibitor clavulanic acid (-6.8 kcal/mol). Molecular dynamics results, including RMSD and RMSF plots, support the stability of the compound under simulated conditions. ADMET predictions show that the compound meets all drug-likeness rules and has good pharmacokinetic properties, underscoring its potential as a promising therapeutic candidate.
Conclusion
This study highlights the potential of virtual screening and molecular dynamics as powerful tools in the search for novel inhibitors of beta-lactamase enzyme. Further in vitro and in vivo studies are warranted to confirm these findings.
Original poster
References
- Trott, O., & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31(2), 455-461.
- Schrödinger Release 2017-3: Desmond Molecular Dynamics System; D. E. Shaw Research: New York, NY, 2017; Maestro-Desmond Interoperability Tools, Schrödinger, New York, NY, 2017.
- SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. Rep. (2017) 7:42717.
Related posters
MicrobiologyDevelopment and validation of analytical method for microbiological quality control of ketoconazole cream 2%D. Cvetkoska, D. Shushleski, I. Slaveska Spirevska and 2 others
MicrobiologyDevelopment and validation of analytical method for microbiological quality control of ketoconazole shampoo 2%S. Ristevska, D. Shushleski, M. Velkovski and 2 others
MicrobiologyDevelopment and validation of analytical method for microbiological quality control of cannabis oil solutionM. Velkovski, D. Shushleski, I. Slaveska Spirevska and 3 others
MicrobiologyEpidemiological and bacteriological profile of urinary tract infections at the Military Hospital HMMI MeknesK. El Azzaoui, R. El Bahraouy, R. Karami and 2 others
MicrobiologyOtomycosis diagnosed at the Mohammed V Military Teaching Hospital in RabatH. Goura, M. Laarabi, N. Errami and 3 others