In Silico De Novo Synthesis, Screening, and ADME/T Profiling of DNA-pA104R Inhibitors as Potential African Swine Fever Therapeutics

Kim Rafaelle E. Reyes, Timothy Jen R. Roxas, Marineil C. Gomez, Lemmuel L. Tayo

2022

Abstract

African Swine Fever Virus (ASFV) is a dsDNA virus causative of the African Swine Fever (ASF) in wild and domestic hogs. ASF is characterized by hemorrhagic fever, high mortality, and transmissibility. The binding of the DNA to the pA104R protein mediates viral replication and genome packaging. In the present study, we generated nine (9) reference compounds that exhibited high docking affinities through de novo computer-aided drug design (CADD). These compounds were then used as query molecules to find commercially available drug-like compounds using ligand-based virtual screening (VS). We were able to retrieve 900 hit compounds that exhibited the same pharmacophoric activities. Then, these hit compounds were subjected to drug-likeness filtration to identify the most likely to be developed as commercial drugs based on established parameters. We identified sixty-two (62) drug-like molecules. Molecular docking was then performed to determine the top five compounds with the highest binding affinities against the target protein. ADME/T profiling was done on these compounds to assess their pharmacokinetic properties. Compound 8.45 performed best based on our devised scoring system. This paper shall serve as a good reference in the discovery and development of anti-ASFV therapeutics.

Paper Citation

in Harvard Style

Rafaelle E. Reyes K., Roxas T., Gomez M. and Tayo L. (2022). In Silico De Novo Synthesis, Screening, and ADME/T Profiling of DNA-pA104R Inhibitors as Potential African Swine Fever Therapeutics. In Proceedings of the 15th International Joint Conference on Biomedical Engineering Systems and Technologies (BIOSTEC 2022) - Volume 3: BIOINFORMATICS; ISBN 978-989-758-552-4, SciTePress, pages 15-26. DOI: 10.5220/0010774500003123

in Bibtex Style

@conference{bioinformatics22,
author={Kim Rafaelle E. Rafaelle E. Reyes and Timothy Jen R. Roxas and Marineil C. Gomez and Lemmuel L. Tayo},
title={In Silico De Novo Synthesis, Screening, and ADME/T Profiling of DNA-pA104R Inhibitors as Potential African Swine Fever Therapeutics},
booktitle={Proceedings of the 15th International Joint Conference on Biomedical Engineering Systems and Technologies (BIOSTEC 2022) - Volume 3: BIOINFORMATICS},
year={2022},
pages={15-26},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0010774500003123},
isbn={978-989-758-552-4},
}

in EndNote Style

TY - CONF

JO - Proceedings of the 15th International Joint Conference on Biomedical Engineering Systems and Technologies (BIOSTEC 2022) - Volume 3: BIOINFORMATICS
TI - In Silico De Novo Synthesis, Screening, and ADME/T Profiling of DNA-pA104R Inhibitors as Potential African Swine Fever Therapeutics
SN - 978-989-758-552-4
AU - Rafaelle E. Reyes K.
AU - Roxas T.
AU - Gomez M.
AU - Tayo L.
PY - 2022
SP - 15
EP - 26
DO - 10.5220/0010774500003123
PB - SciTePress