Abstract
Different substances were tested as inhibitors of Clostridium histolyticum collagenase, both experimental and theoretically. The in vitro collagenase activity, alone and in the presence of inhibitors, was quantified by reaction with bovine collagen and dosage of the releasing amino acids. Collagenase-inhibitor interaction was studied theoretically by docking computational calculations. Only one among the tested substances showed inhibitor activity against the bacterial collagenase.
Highlights
The gas gangrene or myonecrosis is a serious infectious process of fast evolution, that may arises from the contamination of wounds for its etiological agents
The species Clostridium perfringens is more frequently isolated from gas gangrene lesions, other Clostridium species occur as its etiological agents, like C. histolyticum, C. septicum, C. sporogenes and C. bifermentans
These organisms, under appropriate conditions, namely, low partial tension of oxygen, multiply quickly and produce a series of toxins and hydrolytic enzymes, responsible for the pathogeny and clinical manifestations of the process. This it is characterized by extensive necrosis of the muscular and conjunctive tissues starting in the neighborhoods of the infected wound, and by systemic manifestations, that increase with the development of the process
Summary
The gas gangrene or myonecrosis is a serious infectious process of fast evolution, that may arises from the contamination of wounds for its etiological agents. The computational calculations comprise the determination of the three-dimensional structure of the ligands by energy minimization methods, and the simulation of the interaction between ligands and collagenase active site by a docking procedure. Docking calculation and a mixed Quantum-Classical Mechanics determination of ligand-enzyme interaction energy, led to the most probable complex structures [10, 11].
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