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oai:figshare.com:article/34046028 2026-10-01T13:26:26Z category_4 category_12 category_15 category_19 category_21 category_873 category_734 category_931 category_64 category_134 category_135 portal_87 item_type_6 month_year_10_2026

Exploration of newly synthesized sulfonohydrazides as potential enzyme inhibitors: synthesis, characterization, and <i>in silico</i> studies Lubabah Abdul Karim (25156683) Amara Mumtaz (7319555) Syeda Abida Ejaz (4816971) Tariq Ismail (43062) Abdul Mannan (4257871) Maria Siddique (13111938) Irum Shahzadi (10728630) Anam Shahzadi (12154209) Nighat Fatima (788832) Biochemistry Cell Biology Neuroscience Pharmacology Biotechnology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Information Systems not elsewhere classified Cancer Virology Computational Biology Hydrazide sulfonohydrazide carbonic anhydrase-II 15-lipoxygenase cholinesterases MD simulations ADME molecular docking <p>To synthesize novel sulfonohydrazide derivatives and evaluate their physicochemical and enzyme‑inhibitory profiles, together with the corresponding structure–activity relationships.</p> <p>A series of six hydrazide derivatives (NLs₁–NLs₆) was synthesized and subjected to comprehensive <i>in vitro</i> enzymatic evaluation against four critical targets: 15-Lipoxygenase (15-LOX), Carbonic anhydrase II (β-CA-II), Butyrylcholinesterase (BChE), and Acetylcholinesterase (AChE). Furthermore, to determine the stability and binding of the synthesized compounds, molecular dynamic simulations and molecular docking were performed.</p> <p>Bromo- and fluoro-substituted NLs₂ (IC₅₀ = 0.29 ± 0.02 µM) and NLs₃ (IC₅₀ = 0.54 ± 0.01 µM) showed significant activity against AChE. Furthermore, compound NLs₄ demonstrated significant cholinesterase inhibitory activities, i.e. AChE and BChE, although the inhibitory potential against AChE (IC₅₀ = 0.72 ± 0.11 µM) was comparatively higher than that of BChE (IC₅₀ = 0.65 ± 0.03 µM). MD trajectories of all three systems involving proteins and NLs₃ indicate that AChE-NLs₃ exhibit the highest level of overall structural stability, closely followed by LOX-NLs₃ as both have a low RMSD amplitude and low residue variations.</p> <p>These findings identify several derivatives as promising multi-target lead compounds for the treatment of diseases driven by the dysregulation of lipid metabolism, cholinergic signaling, and carbonic anhydrase activity.</p> 2026-10-01T13:26:26Z Text Journal contribution 10.6084/m9.figshare.34046028.v1 https://figshare.com/articles/journal_contribution/Exploration_of_newly_synthesized_sulfonohydrazides_as_potential_enzyme_inhibitors_synthesis_characterization_and_i_in_silico_i_studies/34046028 CC BY 4.0