Computational pharmacology: New avenues for COVID-19 therapeutics search and better preparedness for future pandemic crises

DOI: 10.1016/j.bpc.2022.106891

Authors: Austė Kanapeckaitė (AK Consulting) , Asta Mažeikienė (Vilnius University) , Liesbet Geris (University of Liège; KU Leuven) , Neringa Burokienė (Vilnius University) , Graeme S. Cottrell (University of Reading) , Darius Widera (University of Reading)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Biophysical Chemistry , VOL 43

State: Published (Approved)
Published: September 2022

Abstract: The COVID-19 pandemic created an unprecedented global healthcare emergency prompting the exploration of new therapeutic avenues, including drug repurposing. A large number of ongoing studies revealed pervasive issues in clinical research, such as the lack of accessible and organised data. Moreover, current shortcomings in clinical studies highlighted the need for a multi-faceted approach to tackle this health crisis. Thus, we set out to explore and develop new strategies for drug repositioning by employing computational pharmacology, data mining, systems biology, and computational chemistry to advance shared efforts in identifying key targets, affected networks, and potential pharmaceutical intervention options. Our study revealed that formulating pharmacological strategies should rely on both therapeutic targets and their networks. We showed how data mining can reveal regulatory patterns, capture novel targets, alert about side-effects, and help identify new therapeutic avenues. We also highlighted the importance of the miRNA regulatory layer and how this information could be used to monitor disease progression or devise treatment strategies. Importantly, our work bridged the interactome with the chemical compound space to better understand the complex landscape of COVID-19 drugs. Machine and deep learning allowed us to showcase limitations in current chemical libraries for COVID-19 suggesting that both in silico and experimental analyses should be combined to retrieve therapeutically valuable compounds. Based on the gathered data, we strongly advocate for taking this opportunity to establish robust practices for treating today's and future infectious diseases by preparing solid analytical frameworks.

Journal Keywords: COVID-19; Clinical trials; Machine learning; Drug repurposing; Systems biology; Cheminformatics

Diamond Keywords: COVID-19; Viruses

Subject Areas: Biology and Bio-materials, Medicine, Information and Communication Technology

Diamond Offline Facilities: XChem
Instruments: NONE-No attached Diamond beamline

Added On: 15/09/2022 09:36

Discipline Tags:

Pathogens Infectious Diseases Artificial Intelligence Health & Wellbeing Information & Communication Technologies Drug Discovery Life Sciences & Biotech

Technical Tags:

Diffraction Macromolecular Crystallography (MX) Fragment Screening