From Nature to Drug: Overview and CADD Approach of Anacardic Acid to Propose their Biological Potential

Anacardic acids are natural compounds found in various plant families, such as <i>Anacardiaceae, Geraniaceae, Ginkgoaceae</i>, and <i>Myristicaceae</i>, among others. Several activities have been reported regarding these compounds, including antibacterial, antioxidant, anticancer, anti-inflammatory, and antiviral activities, showing the potential therapeutic applicability of these compounds. From a chemical point of view, they are structurally made up of salicylic acids substituted by an alkyl chain containing unsaturated bonds, which can vary in number and position, determining their bioactivity and differentiating them from the various existing forms. Our work aimed to explore the potential of anacardic acids, based on studies that address the bioactivity of these compounds, as well as to establish a greater understanding of the structure-activity relationship of these compounds through in silico methods, with a focus on the elucidation of a possible drug target through the application of computer-aided drug design, CADD. Thus, here was shown the potential of anacardic acids as a drug, providing results against viruses, bacteria, fungi, parasites, and mainly against inflammation. Several drug targets are related to its biological potential, and to explore it, we performed molecular docking and dynamics against the mPGES-1, a possible target of anacardic acids highlighted by several works. Thus, the analog 6SA provides interactions with the critical residues Ser¹²⁷, Thr¹³¹, Leu¹³⁵, and Ala138 and the molecular dynamics simulations show the complex stability through the RMSD, RMSF, R_g, SASA, and H-bonds. Furthermore, the MM-PBSA shows that the free binding energy of the 6SA is better than the standard compound. Finally, our findings showed the potential of anacardic acids against several diseases and proposed a biological drug target that can be explored in further works of drug design to discover new anti-inflammatory drugs.