Integration of machine learning in 3D-QSAR CoMSIA models for the identification of lipid antioxidant peptides.

The comparative molecular similarity indices analysis (CoMSIA) method is a widely used 3D-quantitative structure-activity relationship (QSAR) approach in the field of medicinal chemistry and drug design. However, relying solely on the Partial Least Square algorithm to build models using numerous CoMSIA indices has, in some cases, led to statistically underperforming models. This issue has also affected 3D-CoMSIA models constructed for the ferric thiocyanate (FTC) dataset from linoleic antioxidant measurements.

Virtual screening and rational design of antioxidant peptides based on tryptophyllin L structures isolated from the Litoria rubella frog.

Discovery of natural antioxidants has been carried out for decades relying mainly on experimental approaches that are commonly associated with time and cost demanding biochemical assays. The maturation of quantitative structure activity relationship (QSAR) modelling has provided an alternative approach for searching and designing antioxidant compounds with alleviated costs. As a contribution to this approach, this work aimed to establish a fragment-based 3D-QSAR procedure to discover and design potential antioxidants based on tryptophyllin L structures isolated from the red tree frog Litoria rubella.

Evaluation of Acute and Subchronic Toxicity Induced by the Crude Ethanol Extract of Linneo Leaves in Swiss Albino Mice.

(), or , is an oleaginous plant from the Euphorbiaceae family. The presence of terpenoids, saponins, tannins, glycosides, phytosterols, and phenolic compounds in the ethanol extracts of leaves has been reported, showing a range of bioactivities including antimicrobial, anti-inflammatory, antioxidant, and analgesia. However, the safety of this plant has not yet been reported explicitly.

Antioxidant activities of major tryptophyllin L peptides: A joint investigation of Gaussian-based 3D-QSAR and radical scavenging experiments.

The red tree frog Litoria rubella from Australia has been studied for several decades showing that their dorsal skin glands secrete a number of small peptides containing a Pro-Trp sequence, known as tryptophyllin L peptides. Although peptides from many genera of Australian frogs have been reported to possess a variety of biological activities, the bioactivities of this peptide family have remained to be discovered. In this study, we investigated the antioxidant potency of a number of tryptophyllin L peptides for the first time using a joint statistical and experimental approach in which predictions based on Gaussian three-dimensional quantitative structure-activity relationship (3D-QSAR) models were employed to guide an in vitro experimental investigation.