Revealing a gold mine of bioactive compounds from natural sources using in vitro, in silico, and network pharmacology: a case study on cachrys cristata

Abstract

The study aimed to explore the chemical composition and assess the wide‐ranging biological effects of Cachrys cristata extracts, including ethyl acetate, ethanol, ethanol/water (70%), and water. We evaluated the bioactive potential of these extracts by different chemical techniques such as radical scavenging, reducing power, and metal chelation assays. Additionally, we conducted enzyme inhibition assays to target cholinesterase, tyrosinase, amylase, glucosidase, elastase, collagenase, and hyaluronidase. In the profile analysis, we determined that the main components are phenolic acids, mainly caffeic acid with the highest concentrations. The water extract of the plant showed the highest concentration of phytochemicals and superior antioxidant activity. In addition, the ethanol and ethyl acetate extracts showed the greatest level of inhibition of most of the evaluated enzymes. On the other hand, its potential protective effects against UV‐induced oxidative stress, genotoxicity, and extracellular matrix (ECM) degradation were investigated. Different extracts of the plant were evaluated in terms of their effects on DNA damage, cellular viability, ECM enzymes, and matrix metalloproteinases (MMPs). COMET analysis showed that DNA breaks and genotoxicity caused by UV rays were significantly suppressed, especially by the water extract. Furthermore, network pharmacology analyses, in conjunction with in silico molecular docking and molecular dynamics simulations, demonstrated robust ligand–protein interactions and furnished insights into the underlying mechanisms, thereby substantiating the plant's therapeutic potential. Overall, our research highlights the significant potential of C. cristata as a valuable reservoir of bioactive chemicals that can be utilized in the health and wellness industries.