Computational demonstration of cheminformatics and machine learning in coronavirus drug discovery

Computational tools in drug discovery involve the use of algorithms in predicting properties of potential drugs as ligands as well as biological targets in structural forms. This dates back to more than 30 years ago and have been perfected with time and advancement of technology. They are reliable to varying extents depending on the nature of the study, complexity among other factors. Computational tools help medicinal chemists, computational chemists, and structural biologists to design and optimize potential drugs as early as possible and reduce or completely avoid attrition in the drug discovery pipeline. The search for drugs to cure or manage COVID-19 is made relatively easier and more efficient by the use of computational tools to help understand the ADMET properties of possible drugs under development. This chapter demonstrates how computational tools in cheminformatics and machine learning can be used in the fight against COVID-19 from a medicinal chemistry perspective using selected parameters. © 2022 Elsevier Inc. All rights reserved.

SARS-CoV-2 vaccine development

SARS-CoV-2 is a well-known viral strain that causes COVID-19. The disease became a pandemic in early 2020 and infected millions of people and killed hundreds of thousands of people worldwide. Vaccine development against the disease was accelerated with multiple collaborations among research institutions in order to shorten the duration that vaccine development normally takes. Prior coronavirus vaccines present a basis on which vaccines against the current strain can be developed with much speed and relative ease. Among the patented coronavirus vaccines, DNA-based vaccine had the most patents registered which must have clues to guide the efforts in the current works. This work presents some progress on COVID-19 vaccine development and also possible animal venom protein sources that can potentially be used in the pipeline. The future of COVID-19 vaccine is bright with the heightened collaborative efforts and data sharing opportunities that the pandemic has brought among researchers. © 2022 Elsevier Inc. All rights reserved.

Drug repurposing for SARS-CoV-2 (COVID-19) treatment

Drug repurposing involves the process of investigating already existing drugs with an aim to use them for different therapeutic purposes than the intended one. This approach is relatively faster, less costly, and reliable in terms of safety as the drug under study is already derisked and known for its other chemistry and pharmacokinetic properties. With these benefits in mind, it is a very reliable way to undertake drug development for emerging diseases such as COVID-19 which demand immediate interventions to slow or completely stop its havoc on mankind. One of the biggest challenges that drug repurposing has is the possibility of the occurrence of new mechanisms of action between the drug ligand and some proteins in the human physiology. Drug repurposing appears to have settled in the meantime in drug development, though more studies in the future will be warranted particularly in regards to resistance. © 2022 Elsevier Inc. All rights reserved.

Molecular optimization of phytochemicals into antidotes

Military personnel and indeed civilians living and working in dangerous places are prone to envenomation by snakes, insects, and other animals that inject toxins into their blood system and may at times be fatal. Besides envenomation, drug overdose and poison ingestion can occur at any time, either deliberately or accidentally, possibly ending in fatalities. To date, they have been little research done to design and discover antidotes despite their paramount relevance to society. In light of this reality, medicinal chemists, biochemists, and other scientists involved in the drug development and discovery pipeline have to give significant attention to the development of appropriate antidotes and antivenoms that will have a large extent of effectiveness against the overdosed drug or the poisons. The process may start from a library of phytocompounds, synthetic compounds, de novo compounds on the bench, or antivenom development from antibodies of appropriate animal models. It is therefore important for military research and development units to work hand in hand with the academia and the pharmaceutical industry so that antidotes and antivenoms can be developed faster and be readily available for fieldwork and for civilian hospitals at all times. The recent advances in technology in the pharmaceutical industry have provided an easier and cheaper route to design and discover new medicines through computer-aided drug discovery (CAAD). This chapter briefly discusses a basic outline of how drug-like antidotes can be developed in parallel comparison to drug development with COVID-19 drug development as a model example. © 2021 Elsevier Inc. All rights reserved.