Novel computational pipelines in antiviral structure‑based drug design (Review)

Diakou,Io; Papakonstantinou,Eleni; Papageorgiou,Louis; Pierouli,Katerina; Dragoumani,Konstantina; Spandidos,Demetrios A.; Bacopoulou,Flora; Chrousos,George P.; Eliopoulos,Elias; Vlachakis,Dimitrios

doi:10.3892/br.2022.1580

Novel computational pipelines in antiviral structure‑based drug design (Review)

Authors:
- Io Diakou
- Eleni Papakonstantinou
- Louis Papageorgiou
- Katerina Pierouli
- Konstantina Dragoumani
- Demetrios A. Spandidos
- Flora Bacopoulou
- George P. Chrousos
- Elias Eliopoulos
- Dimitrios Vlachakis
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Affiliations: Laboratory of Genetics, Department of Biotechnology, School of Applied Biology and Biotechnology, Agricultural University of Athens, 11855 Athens, Greece, Laboratory of Clinical Virology, School of Medicine, University of Crete, 71003 Heraklion, Greece, University Research Institute of Maternal and Child Health and Precision Medicine, and UNESCO Chair on Adolescent Health Care, National and Kapodistrian University of Athens, ‘Aghia Sophia’ Children's Hospital, 11527 Athens, Greece
Published online on: October 24, 2022 https://doi.org/10.3892/br.2022.1580
Article Number: 97
Copyright: © Diakou et al. This is an open access article distributed under the terms of Creative Commons Attribution License.

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Abstract

Viral infections constitute a fundamental and continuous challenge for the global scientific and medical community, as highlighted by the ongoing COVID‑19 pandemic. In combination with prophylactic vaccines, the development of safe and effective antiviral drugs remains a pressing need for the effective management of rare and common pathogenic viruses. The design of potent antivirals can be informed by the study of the three‑dimensional structure of viral protein targets. Structure‑based design of antivirals in silico provides a solution to the arduous and costly process of conventional drug development pipelines. Furthermore, rapid advances in high‑throughput computing, along with the growth of available biomolecular and biochemical data, enable the development of novel computational pipelines in the hunt of antivirals. The incorporation of modern methods, such as deep‑learning and artificial intelligence, has the potential to revolutionize the structure‑based design and repurposing of antiviral compounds, with minimal side effects and high efficacy. The present review aims to provide an outline of both traditional computational drug design and emerging, high‑level computing strategies.

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