New Pharmacokinetic and Microbiological Prediction Equations to Be Used as Models for the Search of Antibacterial Drugs

• Published in: Pharmaceuticals (Basel, Switzerland) Vol. 15; no. 2; p. 122
• Main Authors: Bueso-Bordils, Jose I, Antón-Fos, Gerardo M, Falcó, Antonio, Duart, Maria J, Martín-Algarra, Rafael, Alemán-López, Pedro A
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 20.01.2022; MDPI
• Subjects: antibacterial; Antibiotics; Bacteria; Bioavailability; computational chemistry; Drugs; FDA approval; Fluorine; Gram-negative bacteria; Gram-positive bacteria; Hydrogen bonds; molecular connectivity; molecular topology; multilinear regression (MLR); Nosocomial infections; Pathogens; Pharmaceutical industry; Pharmacokinetics; Urinary tract infections; topological indices; molecular connectivity; molecular topology; QSAR; pharmacokinetics; quinolones; antibacterial; computational chemistry; multilinear regression (MLR)
• ISSN: 1424-8247; 1424-8247
• DOI: 10.3390/ph15020122

Currently, the development of resistance of bacteria is one of the most important health problems worldwide. Consequently, there is a growing urge for finding new compounds with antibacterial activity. Furthermore, it is very important to find antibacterial compounds with a good pharmacokinetic profile too, which will lead to more efficient and safer drugs. In this work, we have mathematically described a series of antibacterial quinolones by means of molecular topology. We have used molecular descriptors and related them to various pharmacological properties by using multilinear regression (MLR) analysis. The regression functions selected by presenting the best combination of a number of quality and validation metrics allowed for the reliable prediction of clearance (CL), and minimum inhibitory concentration 50 against (MIC50Ea) and (MIC50Pm). The obtained results clearly reveal that the combination of molecular topology methods and MLR provides an excellent tool for the prediction of pharmacokinetic properties and microbiological activities in both new and existing compounds with different pharmacological activities.