Unlocking ADAMTS-5: In Silico insights into TMJ proteomics and docking dynamics
Abstract
BACKGROUND: Temporomandibular joint (TMJ) disorder refers to a condition involving dysfunction or pain in the jaw joint and the muscles that control jaw movement. It can affect one or both sides of the jaw and can cause various symptoms, including Jaw pain or tenderness; Difficulty or discomfort when chewing; Clicking, popping, or grating sounds in the jaw joint; Jaw locking or limited movement; Earache or pain around the ear; Headaches or migraines; Neck and shoulder pain; Swelling on the side of the face. TMJ disorder can have various causes, including injury to the jaw joint, teeth grinding or clenching (bruxism), arthritis, stress, misalignment of the jaw or teeth, and excessive gum chewing. Computer-aided drug design (CADD) comprises a range of theoretical and computational strategies employed in contemporary drug discovery. Molecular docking stands out as a key technique within CADD, aiding in the comprehension of drug-molecule interactions for rational drug design, mechanistic investigations, and the creation of stable complexes with heightened specificity and potential effectiveness. Through the docking process, valuable information regarding binding energy, free energy, and predictions of complex stability is obtained, offering significant insights into drug development endeavors. AIM: The objective of this research was to employ docking methodology to identify potential ADAMTS-5 protein for TMJ. Four ADAMTS-5 protein inhibitors previously reported in the literature…
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