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In silico Analysis of Several Bioactive Compounds in Representative in Propolis from South Kazakhstan | ||
| Archives of Razi Institute | ||
| مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 23 آبان 1405 اصل مقاله (1.01 M) | ||
| نوع مقاله: Original Articles | ||
| شناسه دیجیتال (DOI): 10.66224/ari.2026.373728.4263 | ||
| نویسندگان | ||
| Zeliha Selamoglu* 1؛ Eda Sonmez Gürer2؛ Seyda Kaya3؛ Sevgi Durna Dastan4؛ Muhammad Yasir Naeem5؛ Furkat Ubaev6؛ Yerbol Baltabay7؛ Taner Dastan8؛ Tulkinzhon Gaipov6؛ Ainash Oshibayeva9 | ||
| 1Department of Medical Biology, Medicine Faculty, Nigde Omer Halisdemir University, Nigde, Türkiye | ||
| 2Department of Pharmacognosy, Faculty of Pharmacy, Sivas Cumhuriyet University, Sivas, Türkiye | ||
| 3Department of Medical Services and Techniques, Medical Laboratory Techniques Program, Vocational School of Health Services, Gaziantep Islam Science and Technology University, Gaziantep / Türkiye | ||
| 4Department of Biology, Faculty of Science, Sivas Cumhuriyet University, Sivas, Türkiye | ||
| 5Department of Agronomy, Animals, Food, Natural Resources and the Environment, University of Padova, Italy | ||
| 6Center for Sustainable Development and Scientific Research, Khoja Akhmet Yassawi International Kazakh-Turkish University, Turkestan, Kazakhstan | ||
| 7Department of Biology, Faculty of Sciences, Khoja Akhmet Yassawi International Kazakh- Turkish University, Turkestan, Kazakhstan | ||
| 8Department of Biochemistry, Faculty of Science, Sivas Cumhuriyet University, Sivas, Turkiye | ||
| 9Department of Public Health and Scientific Research, Faculty of Medicine, Khoja Akhmet Yassawi International KazakhTurkish University, Turkestan, Kazakhstan | ||
| چکیده | ||
| Introduction: Honey bees (Apis mellifera L.) create propolis, a complex natural material, by combining plant resins with bee secretions and beeswax. Methods: The aim was to evaluate the bioavailability of the important bioactive compounds identified usually in many propolis samples through in silico analyses. Computational analysis revealed a substantial overlap between these compounds’ targets and some important proteins and enzymes. Molecular docking studies revealed that naringin, rhamnazin, and rhamnetin exhibited high affinity for the active sites of CYP19A1 and NOX4 enzymes. Thermodynamic binding energies of all complexes ranged from -8.2 to -8.6 kcal/mol, above the threshold values for stable protein-ligand interaction. Results: Rhamnetin emerged as a potential inhibitor candidate with the highest binding affinity against NOX4 at -8.6 kcal/mol, followed by rhamnazin at -8.5 kcal/mol. Naringin showed remarkable potential for biological activity by interacting with CYP19A1 at -8.2 kcal/mol. When drug likeness properties were compared, naringin exhibited violations of multiple filters with a bioavailability score of 0.17, while rhamnazin and rhamnetin satisfied all evaluated criteria with scores of 0.55. Conclusion: This study is intended as a hypothesis-generating preliminary investigation. The interaction of naringin, rhamnazin, and rhamnetin found in propolis with disease-related proteins such as CYP19A1, and NOX4 supports the hormonal balancing, anti-diabetic, anti-oxidant, and anti-inflammatory therapeutic capacity of propolis. | ||
| کلیدواژه‌ها | ||
| ADME؛ Bioactive compounds؛ Drug likeness؛ Immune modulator؛ Propolis | ||
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