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Tuberculosis which is mainly caused by Mycobacterium tuberculosis remains of public health importance due to the resistance of the causative pathogen to the present antibiotics used as treatment options. This resistance has led to the need for the discovery of new treatment options. Herein, the isolation, geometrical optimization, spectroscopic NMR and FT-IR analysis, a study of weak interactions, electronic properties, and the in-silico biological activity of 3,3′-di-O-methyl ellagic acid (DMA) were determined. In addition, the effect of solvent on the kinetic stability, reactivity, and other electronic properties of DMA was determined in three solvents; DMSO, methanol, and water. Also, the biological activity potential and the drug-likeness of DMA were determined using molecular docking protocol and ADMET studies. The studied compound was isolated using column and thin-layer chromatography techniques while characterization was done using spectroscopic techniques. Key vibrations in the compound are C = O vibrations, C = C vibrations, C-H vibrations, –CH3 vibrations, and O-H vibrations. A study of quantum descriptors revealed that DMA is more reactive in water with an energy gap of −3.162 eV and those in three solvents are −3.163, −3.944, and −4.3022 eV in methane, gas, and water respectively. The compound shows great optical potentials with dipole moments of 3.2415D, 5.221D, 5.2015D, and 4.469D in water, DMSO, methanol, and Gas-phase respectively which are greater than that of urea used in the comparison. The QTAIM analysis based on the bond ellipticity

Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the body's immune defense—has captured increased interest from modern researchers. This study, investigate the possible antilymphoma characteristics of benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level of theory. This study aims to provide a comprehensive understanding of the electronic and spectroscopic behavior of benzo[1,2_d:4,5] bisthiazole (BBT), given the diverse range of applications for thiazole derivatives. We investigate the impact of solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, electronic features, and its interaction through molecular docking. Our findings reveal intriguing insights into BBT's reactivity, highlighting its enhanced reactivity in benzene with an energy gap of 4.6406 eV, while demonstrating greater stability in water with an energy gap of 4.6490 eV. Notably, the analysis of high-energy transitions reveals prevalent n-π* transitions, while some transitions, though absent in UV spectra due to their low oscillator strength, are also identified. The dominant transitions, constituting around 74.85 to 75.57% contribution, are characterized across various solvents, emphasizing their significance. Impressively, molecular docking underscores BBT's potential bioactivity against lymphoma, with a docking score of -6.3 kcal/mol. Moreover, the interaction analysis with 6TOF-BBT reveals favorable hydrogen bonding with essential amino acids, histidine (HIS: 116), and glycine (GLY:55), along the polypeptide chain A of the receptor. These hydrogen bonds are notably well-structured at bond distances of 2.75 Å and 2.99 Å, respectively, further elucidating BBT's unique interaction mechanisms.