دراسة حوسبية متكاملة لمشتقات بنزويل ثينوبيريميدين كمنظمات محتملة لمستقبل الإستروجين Erα في علاج سرطان الثدي

المؤلفون

  • Hassan Badaoui مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Marwa Alaqarbeh أكاديمية الأمير حسين بن عبدالله الثاني للحماية المدنية⸲ جامعة البلقاء التطبيقية⸲ السلط⸲ الأردن
  • Youness Moukhliss مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Hanane Zaki مختبر التكنولوجيا الحيوية والموارد البيولوجية والمعلوماتية الحيوية، المدرسة العليا للتكنولوجيا، جامعة السلطان3 مولاي سليمان، خنيفرة، المغرب
  • Moulay Ahfid El alaouy مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • M'barek Choukrad مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Abdelouahid Sbai مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Hamid Maghat مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Tahar Lakhlifi مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب
  • Mohammed Bouachrine مختبر الكيمياء الجزيئية والمواد الطبيعية، كلية العلوم، جامعة مولاي إسماعيل بمكناس، المغرب

DOI:

https://doi.org/10.35516/jjps.v18i2.2805

الكلمات المفتاحية:

سرطان الثدي، النمذجة الحوسبية، الامتصاص والتوزيع والتمثيل والإخراج، السمّية، الثينوبيريميدين، العلاقة الكمية ثلاثية الأبعاد بين البنية والنشاط

الملخص

يُعدّ سرطان الثدي المعتمد على الهرمونات والموجب لمستقبلات الإستروجين (ER+) هو النوع الأكثر شيوعًا لدى النساء حيث يمثل حوالي 75٪ من جميع الحالات. تهدف هذه الدراسة إلى اقتراح عوامل علاجية جديدة محتملة لسرطان الثدي باستخدام الطرق الحوسبية تم إجراء دراسة ثلاثية الأبعاد للعلاقة الكمية بين البنية والنشاط (3D-QSAR) على 22) مركبًا مستندة إلى أبحاث سابقة، وقد أظهرت قدرة تنبؤية قوية كما يتضح من القيم العالية لـ Q²، والتي بلغت 0.516 و0.787 لطريقتي CoMFA وCoMSIA على التوالي.  تم اقتراح ست جزيئات جديدة (T1–T6) بهدف تعزيز النشاط المثبط، وقد أظهرت نتائج تحليل الارتباط الجزيئي أن الجزيئات المرشحة أحرزت نتائج مميزة واستقرت في موقع الارتباط داخل المستقبل رمز PDB: 1SJ0) ) كما أظهرت المركبات المقترحة خصائص دوائية وحركية حيوية مناسبة، باستثناء T3 الذي أظهر سمية خفيفة. وأكدت محاكاة الديناميكيات الجزيئية أن المعقدين T1–1SJ0 و2D–1SJ0 مستقران في الموقع الفعّال لمستقبل الإستروجين Erα تسلط هذه النتائج الضوء على إمكانيات المركبات المبنية على الثينوبيريميدين كمضادات محتملة لسرطان الثدي، مما يفتح آفاقًا جديدة للبحث التجريبي والسريري.

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التنزيلات

منشور

2025-06-25

كيفية الاقتباس

Badaoui , H. ., Alaqarbeh, M., Moukhliss, Y., Zaki, H., Ahfid El alaouy, M. ., Choukrad, M., Sbai, A., Maghat, H., Lakhlifi, T., & Bouachrine, M. (2025). دراسة حوسبية متكاملة لمشتقات بنزويل ثينوبيريميدين كمنظمات محتملة لمستقبل الإستروجين Erα في علاج سرطان الثدي. Jordan Journal of Pharmaceutical Sciences, 18(2), 596–616. https://doi.org/10.35516/jjps.v18i2.2805

إصدار

القسم

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