Computer aided drug discovery review for infectious diseases with case study of anti-Chagas project. (August 2021)

• Record Type: Journal Article
• Authors: Yasuo, Nobuaki; Ishida, Takashi; Sekijima, Masakazu
• Is Part Of: Parasitology international. Volume 83(2021)
• Publication Date: 2021-08
• Subjects: Neglected tropical diseases -- Computer aided drug discovery -- Molecular dynamics method -- Fragment molecular orbital method -- Machine learning; Parasitology -- Periodicals; Parasites -- Periodicals; Parasitic Diseases -- Periodicals; Parasitology -- Periodicals; Parasitologie -- Périodiques; 571.99905
• DOI: 10.1016/j.parint.2021.102366
• Languages: English
• ISSNs: 1383-5769

Abstract

Abstract: Neglected tropical diseases (NTDs) are parasitic and bacterial infections that are widespread, especially in the tropics, and cause health problems for about one billion people over 149 countries worldwide. However, in terms of therapeutic agents, for example, nifurtimox and benznidazole were developed in the 1960s to treat Chagas disease, but new drugs are desirable because of their side effects. Drug discovery takes 12 to 14 years and costs $2.6 billon dollars, and hence, computer aided drug discovery (CADD) technology is expected to reduce the time and cost. This paper describes our methods and results based on CADD, mainly for NTDs. An overview of databases, molecular simulation and pharmacophore modeling, contest-based drug discovery, and machine learning and their results are presented herein.