oncotomskСибирский онкологический журналSiberian journal of oncology1814-48612312-3168Tomsk National Research Medical Сепtеr of the Russian Academy of Sciences10.21294/1814-4861-2025-24-2-68-78oncotomsk-3537Research ArticleЛАБОРАТОРНЫЕ И ЭКСПЕРИМЕНТАЛЬНЫЕ ИССЛЕДОВАНИЯLABORATORY AND EXPERIMENTAL STUDIESПрогнозирование фармакокинетических свойств химических соединений из плодов хлебного дерева (Artocarpus altilis) в качестве агонистов альфа-эстрогеновых рецепторов для новой терапии рака молочной железы: метод in silicoPrediction of compounds from breadfruit plants (Artocarpus altilis) as alpha estrogen receptor agonists for novel breast cancer anticancer therapy: an in silico approachhttps://orcid.org/0000-0001-8972-8484Su’aidaN.Su’aidaN.

Nily Su’aida, доцент, кафедра фармации, фармацевтический факультет 

Author ID (Scopus): 58030395300 

70234, г. Банджармасин, Южный Калимантан 

Nily Su’aida, Assistant Professor, Pharmacy Department, Faculty of Pharmacy 

Author ID (Scopus): 58030395300 

South Kalimantan, Banjarmasin, 70234 

https://orcid.org/0000-0002-5275-7211PratamaR. R.PratamaR. R.

Rizki Rahmadi Pratama, доцент, кафедра фармации, фармацевтический факультет 

Author ID (Scopus): 58110640100 

70234, г. Банджармасин, Южный Калимантан 

Rizki Rahmadi Pratama, Assistant Professor, Pharmacy Department, Faculty of Pharmacy 

Author ID (Scopus): 58110640100 

South Kalimantan, Banjarmasin, 70234 

https://orcid.org/0009-0003-1724-1070FadillahA.FadillahA.

Aris Fadillah, доцент, кафедра фармации, фармацевтический факультет 

Author ID (Scopus): 57339399900 

70234, г. Банджармасин, Южный Калимантан 

Aris Fadillah, Assistant Professor, Pharmacy Department, Faculty of Pharmacy 

Author ID (Scopus): 57339399900 

South Kalimantan, Banjarmasin, 70234 

https://orcid.org/0000-0001-6861-9174FauziM.FauziM.

Muhammad Fauzi, доцент, кафедра фармации, фармацевтический факультет 

Author ID (Scopus): 57218821752 

70234, г. Банджармасин, Южный Калимантан 

Muhammad Fauzi, Assistant Professor, Pharmacy Department, Faculty of Pharmacy 

Author ID (Scopus): 57218821752 

South Kalimantan, Banjarmasin, 70234 

fauzi.ozi1294@gmail.comФармацевтический факультет, Исламский университет Калимантана Мухаммад Арсиад Аль-Банджари БанджармасинИндонезияFaculty of Pharmacy, Universitas Islam Kalimantan Muhammad Arsyad Al Banjari BanjarmasinIndonesia2025170520252426878Copyright © Su’aida N., Pratama R., Fadillah A., Fauzi M., 20252025Su’aida N., Pratama R., Fadillah A., Fauzi M.Su’aida N., Pratama R., Fadillah A., Fauzi M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.siboncoj.ru/jour/article/view/3537

Целью данного исследования было изучение потенциала соединений из плодов хлебного дерева (Artocarpus altilis) в качестве средства против рака молочной железы с использованием методов in silico. Материал и методы. В данном исследовании использовались методы молекулярного докинга и прогнозирования ADMET (поглощение, распределение, метаболизм, выведение и токсичность) для оценки их взаимодействия с эстрогеновым рецептором альфа (ERa). Результаты. Из 22 протестированных соединений циклоалтизин-7 продемонстрировал наиболее благоприятное сродство к связыванию, сво­бодная энергия которого составила -10,25 ккал/моль, а константа ингибирования -30,89 нМ. Кроме того, циклокоммунол и кудрафлавон B продемонстрировали значительное связывающее взаимодействие, со свободной энергией связывания -9,61 ккал/моль и -9,53 ккал/моль и константами ингибирования 90,82 нМ и 103,50 нМ соответственно. Для сравнения, стандартное соединение 4-гидрокситамоксифен продемонстрировало превосходные характеристики связывания: свободная энергия составила -12,36 ккал/моль, а константа ингибирования - 867,83 пМ. Согласно прогнозам ADMET, циклоалтизин-7, циклокоммунол и кудрафлавон B отвечают основным критериям лекарственного сходства, что говорит об их потенциале как перспективных кандидатов для дальнейшей разработки в качестве препаратов для лечения рака молочной железы. Заключение. Полученные результаты свидетельствуют о том, что циклоалтизин-7 является особенно перспективным соединением, а циклокоммунол и кудрафлавон В также демонстрируют значительный потенциал. Это исследование дает ценные сведения для разра­ботки методов лечения рака молочной железы на основе средств растительного происхождения.

The aim of this study was to investigate the potential of compounds from the breadfruit tree (Artocarpus altilis) as anti-breast cancer agents using in silico techniques. Material and Methods. The methods used in this study include molecular docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions to evaluate the interactions with Estrogen Receptor alpha (ERα). Results. Among the 22 compounds tested, Cycloaltisin-7 exhibited the most favorable binding affinity, with a free energy of -10.25 kcal/ mol and an inhibition constant of 30.89 nM. Additionally, Cyclocommunol and Cudraflavone B demonstrated significant binding interactions, with free energies of -9.61 kcal/mol and -9.53 kcal/mol, and inhibition constants of 90.82 nM and 103.50 nM, respectively. For comparison, the standard compound 4-Hydroxytamoxifen showed superior binding characteristics, with a free energy of -12.36 kcal/mol and an inhibition constant of 867.83 pM. ADMET predictions indicate that Cycloaltisin-7, Cyclocommunol, and Cudraflavone B meet essential drug-like criteria, suggesting their potential as viable candidates for further development as breast cancer therapeutics. Conclusion. These findings highlight Cycloaltisin-7 as a particularly promising compound, with Cyclocommunol and Cudraflavone B also showing considerable potential. This research provides valuable insights for the advancement of plant-based treatments for breast cancer.

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The authors declare that there are no conflicts of interest present.