A Computational Exploration: Docking Analysis of Compounds from Foeniculum vulgare as Potential Aromatase Inhibitors for Endometriosis Candidate Therapy
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Molecular docking analysis identified trans-resveratrol and kaempferol coumaril from *Foeniculum vulgare* as potent aromatase inhibitors with favorable binding interactions for potential endometriosis therapy.
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The paper used molecular docking (MCole server) to screen ten phenolic compounds from Foeniculum vulgare for predicted aromatase inhibitory binding, motivated by prior reports of aromatase inhibitors such as letrozole in endometriosis and combinations involving resveratrol. Docking results reported lower Gibbs free energy for trans-resveratrol (TR), and caempherol coumaril (CC) compared with resveratrol (R), alongside detailed interaction modes for TR and R such as hydrogen bonding, hydrophobic contacts (including Phe187, Ala272, Asp275, Ala189), and cation-π interactions for R involving Val336. A key limitation explicitly inherent to the work is its computational nature, with binding predictions rather than experimental validation of aromatase inhibition or effects on endometriotic tissue. This paper is centrally about endometriosis — it computationally evaluates fennel-derived phenolics as potential aromatase inhibitors for “endometriosis candidate therapy.”
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Abstract
Aromatase inhibitors (AI) have controlling symptoms and size of endometriotic implants, making them a promising second-line therapy for endometriosis treatment.pretreatment with letrozole, an AI, combined with leuprolide acetate and resveratrol has been found to improve in vitro fertilization (IVF) outcomes in women mild endometriosis.in this study we screening and analysis of ten phenolic compounds from Foeniculum vulgare using molecular docking with Mcole server.from this results showed that three phenolic trans resveratrol (TR), caempherol coumaril (CC) have low gibbs energy compare with resveratrol (R). The binding modalities of compound TR and compound R were hydrogen-bonding between the hydroxyl and oxygen atom and Thr310 and hydrophobic interactions with Phe187, Ala272, Asp275, Ala189.and compound R exhibited cation-π interactions between Val336 as binding activity from aromatase.aromatase inhibitors and resveratrolfrom fennel lies in the potential of resveratrol to modulate hormonal pathways, including aromatase inhibition.
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Abstract
Aromatase inhibitors (AI) have controlling symptoms and size of endometriotic implants, making them a promising second-line therapy for endometriosis treatment.pretreatment with letrozole, an AI, combined with leuprolide acetate and resveratrol has been found to improve in vitro fertilization (IVF) outcomes in women mild endometriosis.in this study we screening and analysis of ten phenolic compounds from Foeniculum vulgare using molecular docking with Mcole server.from this results showed that three phenolic trans resveratrol (TR), caempherol coumaril (CC) have low gibbs energy compare with resveratrol (R). The binding modalities of compound TR and compound R were hydrogen-bonding between the hydroxyl and oxygen atom and Thr310 and hydrophobic interactions with Phe187, Ala272, Asp275, Ala189.and compound R exhibited cation-π interactions between Val336 as binding activity from aromatase.aromatase inhibitors and resveratrolfrom fennel lies in the potential of resveratrol to modulate hormonal pathways, including aromatase inhibition.
Bahasa Abstract
Aromatase inhibitors (AI) have controlling symptoms and size of endometriotic implants, making them a promising second-line therapy for endometriosis treatment.pretreatment with letrozole, an AI, combined with leuprolide acetate and resveratrol has been found to improve in vitro fertilization (IVF) outcomes in women mild endometriosis.in this study we screening and analysis of ten phenolic compounds from Foeniculum vulgare using molecular docking with Mcole server.from this results showed that three phenolic trans resveratrol (TR), caempherol coumaril (CC) have low gibbs energy compare with resveratrol (R). The binding modalities of compound TR and compound R were hydrogen-bonding between the hydroxyl and oxygen atom and Thr310 and hydrophobic interactions with Phe187, Ala272, Asp275, Ala189.and compound R exhibited cation-π interactions between Val336 as binding activity from aromatase.aromatase inhibitors and resveratrolfrom fennel lies in the potential of resveratrol to modulate hormonal pathways, including aromatase inhibition.
References
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Recommended Citation
Suryandari, Dwi Anita; Sari, Puji; Sunaryo, Hadi; and Istiadi, Khaerunissa Anbar
(2023)
"A Computational Exploration: Docking Analysis of Compounds from Foeniculum vulgare as Potential Aromatase Inhibitors for Endometriosis Candidate Therapy,"
Indonesian Journal of Medical Chemistry and Bioinformatics: Vol. 2:
No.
2, Article 1.
DOI: 10.7454/ijmcb.v2i2.1024
Available at:
https://scholarhub.ui.ac.id/ijmcb/vol2/iss2/1
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