In silico exploration of bioavailability, druggability, toxicity alerts and biological activity of a large series of fatty acids

Abstract

This article explores in silico some physicochemical and electronic properties (partition coefficient, solubility, toplogical polar surface area TPSA, softness and polarizability), general Drug-likeness DL and specific druglikeness scores (G protein-coupled receptorsactivity GPCR, ion channel modulation ICM, kinase inhibition activity KI, nuclear receptor ligand activity NLR, Protease Inhibition PI, Enzyme Inhibitor EI drug scores), toxicity alerts (mutagenicity, tumorigenicity, irritation and reproduction) and Antimicrobial and antioxidant activities, for a large series of 47 fatty acids containing saturated fatty acids (24 SFA), monounsaturated fatty acids (11 MUFA) and polyunsaturated fatty acids (12 PUFA). The results obtained have clarified for each fatty acid its degree of bioavailability, druggability, the toxicity hazard and biological activity for its use therapeutically, cosmetically as well as nutritional product. SFA-1-5 and MUFA-25 met Log P and Nrot criteria, SFA-1-5, MUFA-24 and MUFA-25 met Log S criteria. Moreover, all the studied compounds felt within Mw, HA, HD and TPSA criteria, while only MUFA-25, PUFA-42, PUFA-43 and PUFA-46 had a reasonable DL. On the other hand, except SFA-1-4,7,8,11 and MUFA-27, the remaining fatty acids didn’t present any toxicity alert. Therefore, MUFA-25 is the most favorable according to bioavailability, druggability and the toxicity alerts.