Terpenoids and Fatty Acid Esters from Underutilized Tiliaceae Shrub Exhibit In Silico Bioactivity and Protein Targets

Abstract

Computers have made it simpler to anticipate molecular characteristics, toxicity, and pharmacological efficacy in the quest for new drugs. Herbal drugs are seen as effective when they are targeted appropriately and have fewer negative effects. Due to the range of chemicals they contain, plants have been the basis for many pharmacological entities. Terpenoids and fatty acid esters compounds abound in the Tiliaceae herb Triumfetta pentandra. The plant has historically been used to treat a wide range of illnesses and conditions, including goiter, diabetes, hypertension, stomach disturbances, skin conditions, and fetal implanting. We describe Triumfetta pentandra terpenoids and fatty acid esters for the first time in terms of pharmacological similarity, toxicological characteristics, bioactivity score, and molecular targets. Molecular inspiration and the Osiris property explorer software were used to forecast the molecular properties, bioactivity, and toxicity of the phytochemicals. Swiss target prediction software was used to forecast the probability of the target protein. The compounds’ bioactivities ranged from −3.75 to 0.21 for GPCR modulation, −3.63 to 1.08 for ion channel modulation, −3.84 to 0.57 for kinase, 0.02 to 0.52 for nuclear receptor ligand, −3.67 to 0.21 for protease, and 0.06 to 1.01 for enzyme. The compounds had multiple distinct protein targets with varying probabilities. Every compound followed the “rule of five,” and they all had high drug efficacy ratings. Five compounds exhibited low to moderate toxicity; seven were non-toxic (green in hue); and four had inconsistent hazardous levels (red or orange in colour). This data can be used as a monograph by scientists researching novel medications.

Graphical Abstract