4,6-Diacetylresorcinol (1) and 3-O-methylellagic acid dihydrate (2), both biologically significant compounds, were extracted from Bixa orellana and studied using IR, ¹H, and ¹³C NMR, and UV-vis spectroscopic techniques. X-ray crystallographic techniques were also used to establish the molecular structure of the isolated compounds 1 and 2. Geometric parameters, vibrational frequencies, and gauge including atomic orbital (GIAO) ¹H and ¹³C NMR of 1 and 2 in the ground state were computed by the density functional theory (DFT) using B3LYP/6-311G(d,p) basis set backing up experimental studies and established the correct structure of isolated compounds. The parameters obtained from the combined DFT, and X-ray diffraction studies are mutually agreed to establish correct structures of 1 and 2. In addition, an electrostatic potential map and HOMO−LUMO energy gap were made using the DFT calculation to determine the distribution of energy and the chemical reactivity region of the isolated compounds. The current study also provides further insights into the interaction of compound 2 with ct-DNA using numerous biophysical and in silico techniques. Moreover, in silico studies indicate that compound 2 binds to the DNA in the minor groove. Lipinski’s rule of five revealed a higher tendency of compound 2 towards drug-likeness. The bioavailability and synthetic accessibility score for compound 2 was found to be 0.55 and 3.21, suggesting that compound 2 could serve as an effective therapeutic candidate.

A cost-effective and environmentally benign benzopyrano-pyrimidine derivative synthesis has been established with the condensation of different salicylaldehyde derivatives, piperidine/morpholine with malononitrile, in the presence of a catalyst containing p-toluene sulphonic acid (PTSA) at 80 °C temperature. This procedure offers a new and enriched approach for synthesizing benzopyrano-pyrimidine derivatives with high yields, a straightforward experimental method, and short reaction times. The synthesized compounds were investigated for their nematocidal activity, and the result shows that among the four compounds, compounds 4 and 5 showed strong nematocidal activity against egg hatching and J2s mortality. The nematocidal efficacy of the compounds might be due to the toxicity of chemicals which are soluble in ethanol. The nematocidal effectiveness was directly related to the concentration of ethanolic dilutions of the compounds, i.e., the maximum treatment concentration, the higher the nematocidal action, or the higher the mortality and egg hatching inhibition. In the present study, with support from docking analysis, the relation between chemical reactivity and nematocidal activity of compound 4 was inferred.