Exploring the Identification of PKB/Akt and Its Interaction with Docking, Molecular Dynamics Simulations, and Physiochemical Properties in the Echinocystic Acid Complex

Abstract

Albizia procera L., commonly known as, is used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases, and cancer. Various bioactive compounds that exhibit different pharmacological properties have been isolated from the leaves, fruits, and bark of this plant. However, the mechanisms underlying the anticancer effects of this plant remain unknown. The search for effective and non-toxic bioactive products for disease prevention is important. Studies on the genetic factors that impact the antitumor ability of echinocystic acid derived from Albizia procera scrutinized the probable mechanisms using CADD-based studies on molecular docking, molecular dynamics, and physiological analysis. The components were separated and subjected to column chromatography to obtain echinocystic acid. The pharmacokinetic characteristics of the examined drugs and their metabolites were assessed. The protein-ligand interactions of phytochemicals are associated with amino acid residues at the interaction site of the target protein.5VA2-ARG 537, ARG4, IUKI-ASN156, SER155, INFKSER63, HIS64, LYS74, IUNQ - ARG23, TYR18, ILE19, ILE1044, ALA, 881. Consequently, fundamental prospective compounds may be used for further optimization in drug discovery. The tumorigenic effect of echinocystic acid is associated with its capacity to induce Lys-144 acetylation and inhibit Akt binding, thereby influencing tumor cell proliferation. Thus, the results of our study revealed the potential of echinocystic acid bioactive compounds as anticancer candidate molecules against selected macromolecular receptors.