Anacardic acid (AA) and its derivatives are well-known for their therapeutic applications ranging from antitumor, antibacterial, antioxidant, anticancer, and so forth. However, their poor pharmacokinetic and safety properties create significant hurdles in the formulation of the final drug molecule. As a part of our endeavor to enhance the potential and exploration of the anticancer activities, a detailed study on the properties of selected AA derivatives was performed in this work. A comprehensive analysis of the drug-like properties of 100 naturally occurring AA derivatives was performed, and the results were compared with certain marketed anticancer drugs. The work focused on the understanding of the interplay among eight physicochemical properties. The relationships between the physicochemical properties, absorption, distribution, metabolism, and excretion attributes, and the in silico toxicity profile for the set of AA derivatives were established. The ligand efficacy of the finally scrutinized 17 AA derivatives on the basis of pharmacokinetic properties and toxicity parameters was further subjected to dock against the potential anticancer target cyclin-dependent kinase 2 (PDB ID: 1W98). In the docked complex, the ligand molecules (AA derivatives) selectively bind with the target residues, and a high binding affinity of the ligand molecules was ensured by the full fitness score using the SwissDock Web server. The BOILED-Egg model shows that out of 17 scrutinized molecules, 3 molecules exhibit gastrointestinal absorption capability and 14 molecules exhibit permeability through the blood–brain barrier penetration. The analysis can also provide some useful insights to chemists to modify the existing natural scaffolds in designing new anacardic anticancer drugs. The increased probability of success may lead to the identification of drug-like candidates with favorable safety profiles after further clinical evaluation.

In this study, an innovative nanocomposite of multiwalled carbon nanotubes (MWCNTs), copper oxide nanoparticles (CuONPs) and lignin (LGN) polymer were successfully synthesized and used to modify the glassy carbon electrode for the determination of chlorogenic acid (CGA). Cyclic voltammetry (CV) emphasised a quasi-reversible, adsorption controlled and pH dependent electrode procedure. In cyclic voltammetry a pair of well distinct redox peaks of CGA were observed at the LGN-MWCNTs-CuONPs-GCE in 0.1 M phosphate buffer solution (PBS), at pH 2. The synthesized nanoparticles and nanocomposites were characterized by Fourier transformation infrared spectroscopy (FTIR), transmission electron microscopy (TEM) and x-ray diffraction (XRD) analyses. Differential pulse voltammetry (DPV) was applied to the anodic peak and used for the quantitative detection of CGA. Under optimal conditions, the proposed sensor showed linear responses from 5 μM to 50 μM, the linear regression equation Ipa (μA) = 2.6074 C-5.1027 (R2 = 0.995), whilst the limit of detection (LOD) and limit of quantifications (LOQ) were found to be 0.0125 μM and 0.2631 μM respectively. The LGN-MWCNTs-CuONPs-GCE were applied to detect the CGA in real coffee samples with the recovery ranging from 97 to 106 %. The developed sensor was successfully applied for the analysis of CGA content in the coffee samples. In addition, electrophilic, nucleophilic reactions and chlorogenic acid docking studies were carried out to better understand the redox mechanisms and were supported by density functional theory calculations.