دورية أكاديمية
Potential of paracetamol for reproductive disruption: molecular interaction, dynamics, and MM-PBSA based in-silico assessment.
| العنوان: | Potential of paracetamol for reproductive disruption: molecular interaction, dynamics, and MM-PBSA based in-silico assessment. |
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| المؤلفون: | Abdi SAH; Department of Pharmacy, Faculty of Clinical Pharmacy, Al Baha University, Al Baha, Saudi Arabia., Ali A; Department of Pharmacognosy, College of Pharmacy, Taif University, Taif, Saudi Arabia., Fatma Sayed S; Department of Nursing, University College Farasan Campus, Jazan University, Jazan, Saudi Arabia., Ali A; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia., Shabee Hulhasan Abadi S; School of Pharmaceutical Sciences, ApeejayStya University, Sohna, India., Tahir A; Hakikullah Chaudhary College of Pharmacy, Gonda, India., Afjal MA; Basic Biomedical Sciences, Sanford School of Medicine, University of South Dakota, Vermillion, SD, USA., Rashid H; Department of Pharmacology and Toxicology, Faculty of Pharmacy, Jazan University, Jazan, Saudi Arabia., Aly OM; Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minya, Egypt., Nagarajan S; Department of Nursing, University College Farasan Campus, Jazan University, Jazan, Saudi Arabia. |
| المصدر: | Toxicology mechanisms and methods [Toxicol Mech Methods] 2023 Jun; Vol. 33 (5), pp. 349-363. Date of Electronic Publication: 2022 Nov 02. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Informa Healthcare Country of Publication: England NLM ID: 101134521 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1537-6524 (Electronic) Linking ISSN: 15376516 NLM ISO Abbreviation: Toxicol Mech Methods Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: London : Informa Healthcare Original Publication: London : Taylor and Francis, c2002- |
| مواضيع طبية MeSH: | Acetaminophen*/toxicity , Molecular Dynamics Simulation*, Humans ; Molecular Docking Simulation ; Protein Binding ; Hormones |
| مستخلص: | Paracetamol is generally recommended for pain and fever. However, as per experimental and epidemiological data, widespread and irrational or long-term use of paracetamol may be harmful to human endocrine homeostasis, especially during pregnancy. Some researchers suggest that prenatal exposure to paracetamol might alter fetal development and also enhance the risk of reproductive disorders. An imbalance in the levels of these hormones may play a significant role in the emergence of various diseases, including infertility. Therefore, in this study, the interaction mechanism of paracetamol with reproductive hormone receptors was investigated by molecular docking, molecular dynamics (MD) simulations, and Poisson-Boltzmann surface area (MM-PBSA) for assessing paracetamol's potency to disrupt reproductive hormones. The results indicate that paracetamol has the ability to interact with reproductive hormone receptors (estrogen 1XP9; 1QKM with binding energy of -5.61 kcal/mol; -5.77 kcal/mol; androgen 5CJ6 - 5.63 kcal/mol; and progesterone 4OAR -5.60 kcal/mol) by hydrogen bonds as well as hydrophobic and van der Waals interactions to maintain its stability. In addition, the results of the MD simulations and MM-PBSA confirm that paracetamol and reproductive receptor complexes are stable. This research provides a molecular and atomic level understanding of how paracetamols disrupt reproductive hormone synthesis. The root mean square deviation (RMSD), root mean square fluctuation (RMSF), Radius of Gyration and hydrogen bonding exhibited that paracetamol mimic at various attribute to bisphenol and native ligand. |
| فهرسة مساهمة: | Keywords: Paracetamol; androgen; endocrine disruption; estrogen; progesterone |
| المشرفين على المادة: | 362O9ITL9D (Acetaminophen) 0 (Hormones) |
| تواريخ الأحداث: | Date Created: 20221018 Date Completed: 20230606 Latest Revision: 20230606 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1080/15376516.2022.2137872 |
| PMID: | 36253940 |
| قاعدة البيانات: | MEDLINE |
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