Biological activities investigations of new sulfanilamide derivative: single crystal X-ray diffraction analysis, in-silico ADME and molecular docking studies.

Experimental - HPQS is synthesized through a two-step process, viz, reflux and solvothermal methods. In the first step, condensation reactions similar to those reported for similar SB were carried out [6]. The second step involved using a Teflon-lined autoclave [7]. GOLD software [8] was used to conduct docking investigations. ADME parameters and drug-likeness were estimated using SwissADME [9].

Results and Discussion - Single crystal X-ray diffraction indicates that the HPQS crystallize in P2₁/c space group, with two molecules in the asymmetric unit (A and B). The crystal structure features N—H⋯O, C—H⋯O and C—H⋯𝜋 hydrogen bonds and 𝜋–𝜋 stacking interactions. Additionally, Drug-likeness and pharmacokinetics parameters revealed that the compound exhibited favorable ADME properties. Finally, molecular docking study was carried out to investigate the possible binding mode of the sulfanilamide derivative. Molecular docking studies and biological screening of HPQS explored its diverse potential application as antibiotic agent. It showed high negative binding scores due to the presence of different hydrogen bonding types. Therefore, docking studies revealed strong interactions and high binding potencies and affinities against the tested macromolecular receptors.

. Conclusions - In this study, we have reported the synthesis and caracterisation of new SB derived from sulfanilamide (HPQS). Considering the findings of the study, it has been proven that this new compound constitutes a promising therapeutic agent capable of managing bacterial infections.