Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome
Abstract Polycystic ovarian syndrome (PCOS) is a complex reproductive disorder involving dysfunction across multiple hormonal pathways. Current pharmaceutical treatments use a simplistic single-target approach and overlook molecular interactions. This study provides a novel computational perspective...
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Springer
2025-05-01
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| Series: | Discover Food |
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| Online Access: | https://doi.org/10.1007/s44187-025-00441-3 |
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| author | Babatunji Emmanuel Oyinloye Oluwaseun Emmanuel Agboola Aderonke Moyosola Ayeni Oluwatoyin Mary Oyinloye Samuel Sunday Agboola Olajumoke Tolulope Idowu Makhosazana Siduduzile Mathenjwa-Goqo Olutunmise Victoria Owolabi Bolajoko Idiat Ogunyinka Foluso Oluwagbemiga Osunsanmi Basiru Olaitan Ajiboye Olaposi Idowu Omotuyi |
| author_facet | Babatunji Emmanuel Oyinloye Oluwaseun Emmanuel Agboola Aderonke Moyosola Ayeni Oluwatoyin Mary Oyinloye Samuel Sunday Agboola Olajumoke Tolulope Idowu Makhosazana Siduduzile Mathenjwa-Goqo Olutunmise Victoria Owolabi Bolajoko Idiat Ogunyinka Foluso Oluwagbemiga Osunsanmi Basiru Olaitan Ajiboye Olaposi Idowu Omotuyi |
| author_sort | Babatunji Emmanuel Oyinloye |
| collection | DOAJ |
| description | Abstract Polycystic ovarian syndrome (PCOS) is a complex reproductive disorder involving dysfunction across multiple hormonal pathways. Current pharmaceutical treatments use a simplistic single-target approach and overlook molecular interactions. This study provides a novel computational perspective revealing the promising potential of the medicinal fruit Annona muricata to target multiple receptors and modulate interconnected hormonal pathways implicated in PCOS. Molecular modeling and evaluations were done on three protein receptors involved in hormonal imbalance. The proteins were taken from the RCSB Protein Data Bank with IDs 1A28, 2AM9, and 3RUK. Over 50% of phytochemicals from Annona muricata were predicted to have binding affinities comparable to reference compounds. Docking and multi-parameter modeling using AutoDock Tools ranked the ligands, identified multi-target active compounds across all three receptors, and analyzed ligand interactions for the multiplex selected two compounds. The ADMETox properties of these phytochemicals were also analyzed. The results demonstrated various ligands with remarkable binding affinities for progesterone, androgen, and abiraterone receptor architectures matching or exceeding native standards, implying possible efficacy for coordinately modulating these interconnected hormonal sites. Detailed structural mapping of emodin and coclaurin uncovered conserved non-covalent interaction patterns, notably hydrogen bonding networks, facilitating the ligands’ competitive receptivity and deep projection into dysfunctionally upregulated pockets. The in-silico modeling provides early proof of concept that the herbal remedy A. muricata could inspire advanced "green" therapeutics for PCOS through multiplex modulation of interconnected hormonal receptors. |
| format | Article |
| id | doaj-art-74fb29a8f45c4570b22c6645dd2bae92 |
| institution | Kabale University |
| issn | 2731-4286 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Springer |
| record_format | Article |
| series | Discover Food |
| spelling | doaj-art-74fb29a8f45c4570b22c6645dd2bae922025-08-20T03:48:18ZengSpringerDiscover Food2731-42862025-05-015111310.1007/s44187-025-00441-3Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndromeBabatunji Emmanuel Oyinloye0Oluwaseun Emmanuel Agboola1Aderonke Moyosola Ayeni2Oluwatoyin Mary Oyinloye3Samuel Sunday Agboola4Olajumoke Tolulope Idowu5Makhosazana Siduduzile Mathenjwa-Goqo6Olutunmise Victoria Owolabi7Bolajoko Idiat Ogunyinka8Foluso Oluwagbemiga Osunsanmi9Basiru Olaitan Ajiboye10Olaposi Idowu Omotuyi11Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola UniversityInstitute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola UniversityPhytomedicine, Biochemical Toxicology and Biotechnology Research Laboratories, Department of Biochemistry, College of Sciences, Afe Babalola UniversityDepartment of Biological Sciences, College of Sciences, Afe-Babalola UniversityDepartment of Pharmacology and Toxicology, College of Pharmacy, Afe Babalola UniversityIndustrial Chemistry Unit, Department of Chemical Sciences, College of Sciences, Afe Babalola UniversityBiotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of ZululandMedical Biochemistry Unit, College of Medicine and Health Sciences, Afe Babalola UniversityDepartment of Consumer Sciences, Faculty of Science and Agriculture, University of ZululandBiotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of ZululandPhytomedicine and Molecular Toxicology Research Laboratory, Department of Biochemistry, Federal University Oye-EkitiInstitute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola UniversityAbstract Polycystic ovarian syndrome (PCOS) is a complex reproductive disorder involving dysfunction across multiple hormonal pathways. Current pharmaceutical treatments use a simplistic single-target approach and overlook molecular interactions. This study provides a novel computational perspective revealing the promising potential of the medicinal fruit Annona muricata to target multiple receptors and modulate interconnected hormonal pathways implicated in PCOS. Molecular modeling and evaluations were done on three protein receptors involved in hormonal imbalance. The proteins were taken from the RCSB Protein Data Bank with IDs 1A28, 2AM9, and 3RUK. Over 50% of phytochemicals from Annona muricata were predicted to have binding affinities comparable to reference compounds. Docking and multi-parameter modeling using AutoDock Tools ranked the ligands, identified multi-target active compounds across all three receptors, and analyzed ligand interactions for the multiplex selected two compounds. The ADMETox properties of these phytochemicals were also analyzed. The results demonstrated various ligands with remarkable binding affinities for progesterone, androgen, and abiraterone receptor architectures matching or exceeding native standards, implying possible efficacy for coordinately modulating these interconnected hormonal sites. Detailed structural mapping of emodin and coclaurin uncovered conserved non-covalent interaction patterns, notably hydrogen bonding networks, facilitating the ligands’ competitive receptivity and deep projection into dysfunctionally upregulated pockets. The in-silico modeling provides early proof of concept that the herbal remedy A. muricata could inspire advanced "green" therapeutics for PCOS through multiplex modulation of interconnected hormonal receptors.https://doi.org/10.1007/s44187-025-00441-3Polycystic ovarian syndrome (PCOS)Annona muricataMulti-receptor targetingHormonal imbalance |
| spellingShingle | Babatunji Emmanuel Oyinloye Oluwaseun Emmanuel Agboola Aderonke Moyosola Ayeni Oluwatoyin Mary Oyinloye Samuel Sunday Agboola Olajumoke Tolulope Idowu Makhosazana Siduduzile Mathenjwa-Goqo Olutunmise Victoria Owolabi Bolajoko Idiat Ogunyinka Foluso Oluwagbemiga Osunsanmi Basiru Olaitan Ajiboye Olaposi Idowu Omotuyi Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome Discover Food Polycystic ovarian syndrome (PCOS) Annona muricata Multi-receptor targeting Hormonal imbalance |
| title | Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| title_full | Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| title_fullStr | Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| title_full_unstemmed | Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| title_short | Computational analysis of Annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| title_sort | computational analysis of annona muricata phytochemicals for targeted modulation of endocrine networks in polycystic ovary syndrome |
| topic | Polycystic ovarian syndrome (PCOS) Annona muricata Multi-receptor targeting Hormonal imbalance |
| url | https://doi.org/10.1007/s44187-025-00441-3 |
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