An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective

• Published in: Journal of molecular structure 2022-07, Vol.1259, p.132712, Article 132712
• Main Authors: Bakchi, Bulti, Krishna, Ambati Dileep, Sreecharan, Ekambarapu, Ganesh, Veeramallu Bala Jaya, Niharika, Muraboina, Maharshi, Suryadevara, Puttagunta, Srinivasa Babu, Sigalapalli, Dilep Kumar, Bhandare, Richie R., Shaik, Afzal B.
• Format: Article
• Language: English
• Subjects: Anticancer agents; Antimicrobial agents; Antitubercular agents; Drug discovery; In silico techniques; Physicochemical and pharmacokinetic parameters; SwissADME
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.132712

•In silico methods are routinely employed for the discovery of novel therapeutic agents.•Different kinds of in silico tools are utilized in order to predict the physicochemical, pharmacokinetic properties in addition to molecular docking, molecular dynamic simulations etc., for the generation of novel lead molecules.•Among the others, the easy to use and free SwissADME software had emerged recently as an invaluable tool for medicinal chemists in the drug discovery phases.•The application of SwissADME in the discovery of novel anticancer, anti-tubercular and antimicrobial agents was discussed.•The present compilation will assist medicinal chemists for understand how SwissADME will be useful in the design and development of novel chemotherapeutic agents. Recently, in silico techniques have gained tremendous popularity in the field of small molecule drug discovery. The computational jobs include not only hit generation, lead optimization, binding energy determination, interaction pattern determination of the small molecules to the enzyme pocket, and dynamic simulation studies but also the prediction of physicochemical and pharmacokinetic parameters of the small molecules. Several tools can be employed for this purpose, among which SwissADME is popular due to its free and open access to all. The operation to carry out the studies is simple and the generation of results is also quick and reliable. The predictability of various factors like physicochemical factors, lipophilicity, water-solubility, pharmacokinetics, drug-likeness, and other factors related to medicinal chemistry is included for a better understanding of the properties of the small molecules during the process of drug discovery and development. Here we discussed the role of SwissADME tool in the design and development of novel anticancer, antitubercular and antimicrobial agents. This collective review will be of value to medicinal chemists for understanding and utilizing this software for their drug discovery cycle. [Display omitted] .