The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials

• Published in: Computers in biology and medicine 2024-02, Vol.169, p.107927, Article 107927
• Main Authors: Oselusi, Samson O., Dube, Phumuzile, Odugbemi, Adeshina I., Akinyede, Kolajo A., Ilori, Tosin L., Egieyeh, Elizabeth, Sibuyi, Nicole RS, Meyer, Mervin, Madiehe, Abram M., Wyckoff, Gerald J., Egieyeh, Samuel A.
• Format: Article
• Language: English
• Subjects: Anti-Bacterial Agents; Antibiotics; Antimicrobial agents; Antimicrobial resistance; Antimicrobial resistance (AMR); Artificial intelligence; Biological activity; Clinical trials; Computer-Aided Design; Computer-aided drug discovery (CADD); Computers; Costs; Disease; Drug Design; Drug development; Drug discovery; Drug Discovery - methods; Drugs; Enzymes; Health risks; Identification; Ligand-based virtual screening (LBVS); Ligands; Machine learning; Microorganisms; Molecular docking and scoring; Optimization; Pathophysiology; Pharmaceuticals; Pharmacophore; Proteins; Public health; Quantitative structure-activity relationships (QSAR); R&D; Research & development; Research methodology; Structure-based virtual screening (SBVS); Virtual screening
• ISSN: 0010-4825; 1879-0534; 1879-0534
• DOI: 10.1016/j.compbiomed.2024.107927

Antimicrobial resistance (AMR) has become more of a concern in recent decades, particularly in infections associated with global public health threats. The development of new antibiotics is crucial to ensuring infection control and eradicating AMR. Although drug discovery and development are essential processes in the transformation of a drug candidate from the laboratory to the bedside, they are often very complicated, expensive, and time-consuming. The pharmaceutical sector is continuously innovating strategies to reduce research costs and accelerate the development of new drug candidates. Computer-aided drug discovery (CADD) has emerged as a powerful and promising technology that renews the hope of researchers for the faster identification, design, and development of cheaper, less resource-intensive, and more efficient drug candidates. In this review, we discuss an overview of AMR, the potential, and limitations of CADD in AMR drug discovery, and case studies of the successful application of this technique in the rapid identification of various drug candidates. This review will aid in achieving a better understanding of available CADD techniques in the discovery of novel drug candidates against resistant pathogens and other infectious agents. •There is an urgent need for the development of antimicrobial therapeutics to address the growing concern of AMR.•CADD techniques can screen large databases of compounds to identify potential antimicrobial candidates.•CADD provides insights into the discovery and development of new antimicrobial drugs, aiding in the fight against AMR.