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New Acetamide-Sulfonamide-Containing Scaffolds: Antiurease Activity Screening, Structure-Activity Relationship,

Saghir Ahmad^1,2, Muhammad Abdul Qadir¹, Mahmood Ahmed³

¹School of Chemistry, University of the Punjab, Lahore 54590, Pakistan.

Molecules (Basel, Switzerland)

|July 29, 2023

Summary

Novel drug conjugates of ibuprofen and flurbiprofen with sulfa drugs show potent urease inhibition. These new scaffolds offer promising therapeutic potential for conditions involving the urease enzyme.

Keywords:

NSAIDs drug likeness in silico studies kinetics studies sulfonamides urease

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Area of Science:

Medicinal Chemistry
Drug Discovery
Enzyme Inhibition

Background:

Drug conjugates represent a promising strategy to enhance medication effectiveness, safety, and convenience.
Urease enzyme plays a role in various pathological conditions, making it a target for therapeutic intervention.

Purpose of the Study:

To synthesize and evaluate novel acetamide-sulfonamide scaffolds derived from ibuprofen and flurbiprofen conjugated with sulfa drugs for urease inhibition.
To investigate the mode of inhibition and binding mechanisms of these novel drug conjugates.

Main Methods:

Synthesis of acetamide-sulfonamide scaffolds via conjugation of ibuprofen/flurbiprofen with various sulfa drugs.
Characterization of synthesized conjugates using spectroscopic techniques (IR, 1HNMR, 13CNMR) and elemental analysis.
In vitro screening for urease inhibition, determination of IC50 values, mode of inhibition analysis, molecular docking, and molecular dynamics simulations.

Main Results:

Several conjugates, including ibuprofen-sulfathiazole and flurbiprofen-sulfadiazine, exhibited potent competitive urease inhibition with low IC50 values.
Specific conjugates demonstrated high percentages of urease inhibition, with modes ranging from competitive to mixed.
Molecular docking and MD simulations predicted stable binding interactions and confirmed the mechanisms of competitive inhibition.

Conclusions:

Conjugation of approved therapeutic molecules like ibuprofen and flurbiprofen with sulfa drugs can yield novel pharmacological agents with significant urease inhibitory activity.
These findings support the development of new therapeutic strategies targeting urease-related pathologies through innovative drug conjugate design.