Research Information System
Journal of Molecular Structure, vol.1350, 2026 (SCI-Expanded, Scopus)
Benzophenones, both natural and synthetic, are recognized for their structural diversity and wide range of biological activities. 3,5,4′-Trismethoxybenzophenone (TMBP) was synthesized and then characterized using NMR, FTIR, and single-crystal X-ray crystallography to evaluate its molecular geometry and crystal packing. Both theoretical and experimental studies have been conducted on the produced chemical. B3LYP/6–311++G(d,p) basis set was used to identify the most stable optimized structure, which matched the results of XRD analysis. Additionally, DFT analysis was performed to gain insights into band gaps (ΔEGap of 4.34 eV) and to calculate quantum chemical parameters. The Molecular Electrostatic Potential (MESP) map illustrates the molecule's polarity and potential interaction sites. The Hirshfield Surface study revealed that the H···H, H···O/O···H, and H···C/C···H interactions were crucial in maintaining the TMBP crystal structure. The surface maps and quantitative fingerprint plots verified that the hydrogen-bonding and van der Waals interaction controlled the molecular packing. The experimental and theoretical results showed good agreement in terms of spectroscopic and geometric characteristics. Molecular docking studies were conducted to assess the potential of TMBP as an anticancer agent by targeting the Tubulin beta chain 1 protein, revealing a comparable binding affinity of -6.83 Kcal/mol to the reference drugs Fosbretabulin, (-5.88 Kcal/mol), colchicine (-6.83 Kcal/mol) and nocodazole (-7.76 Kcal/mol). ADMET studies were also performed to predict the safety, drug-likeness, and pharmacokinetic properties of the synthesized compound. Overall, all the integrated strategies provided a thorough understanding of the structural, electronic, and biological properties of the synthesized molecule by combining experimental and computational methodologies.