Prevalence and Molecular Docking-Based Drug Evaluation of Thyroiditis in Hyderabad, Pakistan

Prevalence and Molecular Docking-Based Drug Evaluation

Abstract

Thyroiditis, an inflammation of the thyroid gland, is a globally significant health issue, with a prevalence of 5–10% worldwide. In Pakistan, the prevalence of clinical and subclinical hypothyroidism is estimated at 4–5%. Objectives: To determine the prevalence, clinical features, and risk factors of thyroiditis in Hyderabad, Pakistan, and to evaluate the drug-protein interactions of commonly used thyroid medications (levothyroxine, methimazole, and propranolol) with thyroid-stimulating hormone (TSH) using molecular docking analysis. Methods: This prospective, observational, cross-sectional study included 72 patients aged 18 to 65 years from Hyderabad. Demographic and clinical data were collected through structured questionnaires. Blood samples were analyzed using ELISA to assess biochemical markers (T3, T4, TSH). Molecular docking was performed using the PyRx virtual screening tool to evaluate drug interactions with TSH. Statistical analysis was conducted using SPSS version 26.0. Results: The majority of patients (68.05%) were between 21–40 years of age, with a predominance of females (81.9%) and rural residents (54.1%). Hypothyroidism was the most prevalent condition (47.2%). Significant risk factors included smoking and autoimmune disorders (P=0.045), whereas family history and iodized salt consumption were not significantly associated (P>0.05). Molecular docking revealed that propranolol had the highest binding affinity to TSH (Kd=-6.3), followed by levothyroxine (Kd=-5.3), while methimazole showed the lowest affinity (Kd=-3.7). Conclusions: The study concluded a high prevalence of thyroiditis (52.78%; 95% CI: 41.3%–64.3%) in females aged 21–40 from rural areas of Hyderabad. Propranolol exhibited the strongest interaction with TSH, suggesting potential therapeutic implications.