Structural Optimization to Synthesize Tri‐Aryl Acetate‐Based Scaffolds and Probing Distinct Druggable Binding Sites to Describe Biological Target

Pathogen inhibitors of benzhydryl arylacetates to control microbial infections were synthesized and characterized through IR, 1 H‐NMR , and 13 C‐NMR spectra. The mass spectral determinations and crystal data by X‐ray diffraction have also been reported for the compound Benzhydryl 2‐(3,4‐dimethoxyphenyl)acetate . The attempted in silico post‐synthetic data visualization of three sets of 2‐arylacetates using free web servers, to detect the best degradable pharmaceutical analogues, prompted the synthesis of five title drug candidates by introducing various numbers of methoxy group‐substituted aryl groups for studies. The docking analysis of different disease illnesses, like anti‐inflammatory, antioxidant, antitumor, antiviral, and anticancer proteins against the drug candidates has been investigated by AutoDock 4.2, resulting in a range of binding energies from −4.22 to −5.01 kcal/mol . The antimicrobial properties have been assessed for the synthesized arylacetates against Staphylococcus aureus , Bacillus subtilis , Escherichia coli , and Pseudomonas aeruginosa , and the results obtained suggest that the 3,4‐( 16–20 mm for all the pathogens) and 3,5‐dimethoxy (19 mm for S. aureus ) analogues are as potent. The synthesized drug candidates and standard diclofenac sodium were screened for anti‐inflammatory activity; all the compounds have shown very impressive anti‐inflammatory activity, and the drug candidate 3,4,5‐trimetoxy analogue has exhibited a significant anti‐inflammatory outcome with % of inhibition 64.53 µg/mL .