Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen

Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic a...
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Autor*in:	Cecep Suhandi [verfasserIn] Ersa Fadhilah [verfasserIn] Nurfianti Silvia [verfasserIn] Annisa Atusholihah [verfasserIn] Randy Rassi Prayoga [verfasserIn] Sandra Megantara [verfasserIn] Muchtaridi Muchtaridi [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Übergeordnetes Werk:	In: ISCC (Indonesian Journal of Cancer Chemoprevention) - Indonesian Society for Cancer Chemoprevention, 2018, 12(2021), 1, Seite 11-20
Übergeordnetes Werk:	volume:12 ; year:2021 ; number:1 ; pages:11-20

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.14499/indonesianjcanchemoprev12iss1pp11-20

Katalog-ID:	DOAJ031153410

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520			\|a Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking.
653		0	\|a Neoplasms. Tumors. Oncology. Including cancer and carcinogens
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allfields	10.14499/indonesianjcanchemoprev12iss1pp11-20 doi (DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f DE-627 ger DE-627 rakwb eng RC254-282 Cecep Suhandi verfasserin aut Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking. Neoplasms. Tumors. Oncology. Including cancer and carcinogens Ersa Fadhilah verfasserin aut Nurfianti Silvia verfasserin aut Annisa Atusholihah verfasserin aut Randy Rassi Prayoga verfasserin aut Sandra Megantara verfasserin aut Muchtaridi Muchtaridi verfasserin aut In ISCC (Indonesian Journal of Cancer Chemoprevention) Indonesian Society for Cancer Chemoprevention, 2018 12(2021), 1, Seite 11-20 (DE-627)1014461200 23558989 nnns volume:12 year:2021 number:1 pages:11-20 https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 kostenfrei https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f kostenfrei https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 kostenfrei https://doaj.org/toc/2088-0197 Journal toc kostenfrei https://doaj.org/toc/2355-8989 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2021 1 11-20
spelling	10.14499/indonesianjcanchemoprev12iss1pp11-20 doi (DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f DE-627 ger DE-627 rakwb eng RC254-282 Cecep Suhandi verfasserin aut Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking. Neoplasms. Tumors. Oncology. Including cancer and carcinogens Ersa Fadhilah verfasserin aut Nurfianti Silvia verfasserin aut Annisa Atusholihah verfasserin aut Randy Rassi Prayoga verfasserin aut Sandra Megantara verfasserin aut Muchtaridi Muchtaridi verfasserin aut In ISCC (Indonesian Journal of Cancer Chemoprevention) Indonesian Society for Cancer Chemoprevention, 2018 12(2021), 1, Seite 11-20 (DE-627)1014461200 23558989 nnns volume:12 year:2021 number:1 pages:11-20 https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 kostenfrei https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f kostenfrei https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 kostenfrei https://doaj.org/toc/2088-0197 Journal toc kostenfrei https://doaj.org/toc/2355-8989 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2021 1 11-20
allfields_unstemmed	10.14499/indonesianjcanchemoprev12iss1pp11-20 doi (DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f DE-627 ger DE-627 rakwb eng RC254-282 Cecep Suhandi verfasserin aut Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking. Neoplasms. Tumors. Oncology. Including cancer and carcinogens Ersa Fadhilah verfasserin aut Nurfianti Silvia verfasserin aut Annisa Atusholihah verfasserin aut Randy Rassi Prayoga verfasserin aut Sandra Megantara verfasserin aut Muchtaridi Muchtaridi verfasserin aut In ISCC (Indonesian Journal of Cancer Chemoprevention) Indonesian Society for Cancer Chemoprevention, 2018 12(2021), 1, Seite 11-20 (DE-627)1014461200 23558989 nnns volume:12 year:2021 number:1 pages:11-20 https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 kostenfrei https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f kostenfrei https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 kostenfrei https://doaj.org/toc/2088-0197 Journal toc kostenfrei https://doaj.org/toc/2355-8989 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2021 1 11-20
allfieldsGer	10.14499/indonesianjcanchemoprev12iss1pp11-20 doi (DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f DE-627 ger DE-627 rakwb eng RC254-282 Cecep Suhandi verfasserin aut Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking. Neoplasms. Tumors. Oncology. Including cancer and carcinogens Ersa Fadhilah verfasserin aut Nurfianti Silvia verfasserin aut Annisa Atusholihah verfasserin aut Randy Rassi Prayoga verfasserin aut Sandra Megantara verfasserin aut Muchtaridi Muchtaridi verfasserin aut In ISCC (Indonesian Journal of Cancer Chemoprevention) Indonesian Society for Cancer Chemoprevention, 2018 12(2021), 1, Seite 11-20 (DE-627)1014461200 23558989 nnns volume:12 year:2021 number:1 pages:11-20 https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 kostenfrei https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f kostenfrei https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 kostenfrei https://doaj.org/toc/2088-0197 Journal toc kostenfrei https://doaj.org/toc/2355-8989 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2021 1 11-20
allfieldsSound	10.14499/indonesianjcanchemoprev12iss1pp11-20 doi (DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f DE-627 ger DE-627 rakwb eng RC254-282 Cecep Suhandi verfasserin aut Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking. Neoplasms. Tumors. Oncology. Including cancer and carcinogens Ersa Fadhilah verfasserin aut Nurfianti Silvia verfasserin aut Annisa Atusholihah verfasserin aut Randy Rassi Prayoga verfasserin aut Sandra Megantara verfasserin aut Muchtaridi Muchtaridi verfasserin aut In ISCC (Indonesian Journal of Cancer Chemoprevention) Indonesian Society for Cancer Chemoprevention, 2018 12(2021), 1, Seite 11-20 (DE-627)1014461200 23558989 nnns volume:12 year:2021 number:1 pages:11-20 https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 kostenfrei https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f kostenfrei https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 kostenfrei https://doaj.org/toc/2088-0197 Journal toc kostenfrei https://doaj.org/toc/2355-8989 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2021 1 11-20
language	English
source	In ISCC (Indonesian Journal of Cancer Chemoprevention) 12(2021), 1, Seite 11-20 volume:12 year:2021 number:1 pages:11-20
sourceStr	In ISCC (Indonesian Journal of Cancer Chemoprevention) 12(2021), 1, Seite 11-20 volume:12 year:2021 number:1 pages:11-20
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container_title	ISCC (Indonesian Journal of Cancer Chemoprevention)
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publishDateDaySort_date	2021-01-01T00:00:00Z
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author	Cecep Suhandi
spellingShingle	Cecep Suhandi misc RC254-282 misc Neoplasms. Tumors. Oncology. Including cancer and carcinogens Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
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issn	23558989
topic_title	RC254-282 Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
topic	misc RC254-282 misc Neoplasms. Tumors. Oncology. Including cancer and carcinogens
topic_unstemmed	misc RC254-282 misc Neoplasms. Tumors. Oncology. Including cancer and carcinogens
topic_browse	misc RC254-282 misc Neoplasms. Tumors. Oncology. Including cancer and carcinogens
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title	Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
ctrlnum	(DE-627)DOAJ031153410 (DE-599)DOAJ4b173e755d5a47c3b31a5d1f233c136f
title_full	Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
author_sort	Cecep Suhandi
journal	ISCC (Indonesian Journal of Cancer Chemoprevention)
journalStr	ISCC (Indonesian Journal of Cancer Chemoprevention)
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author_browse	Cecep Suhandi Ersa Fadhilah Nurfianti Silvia Annisa Atusholihah Randy Rassi Prayoga Sandra Megantara Muchtaridi Muchtaridi
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class	RC254-282
format_se	Elektronische Aufsätze
author-letter	Cecep Suhandi
doi_str_mv	10.14499/indonesianjcanchemoprev12iss1pp11-20
author2-role	verfasserin
title_sort	molecular docking study of mangosteen (garcinia mangostana l.) xanthone-derived isolates as anti androgen
callnumber	RC254-282
title_auth	Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
abstract	Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking.
abstractGer	Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking.
abstract_unstemmed	Androgen receptor (AR) is the member of steroid hormone receptor involved in the progression of prostate cancer growth due to receptor over-activation. On the other hand, mangosteen (Garcinia mangostana L.) as a medicinal plant contains xanthone-derived compounds which were known to have cytotoxic activity towards any types of human cancer cells. This research aims to determine xanthone-derived isolates potency from mangosteen as AR antagonists. The study was carried out through molecular docking assay utilizing AutoDock 4.2.6 using androgen receptor obtained from PDB ID 2AM9, testosterone as native ligand, and bicalutamide, flutamide, and nilutamide as reference. The results indicated that three isolates (1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, mangostinone, and trapezifolixanthone) have the highest potency to be AR antagonist seen from the lower bond-free energy value than all of reference ligand. The lowest bond-free energy was provided by mangostinone with a ΔG value of -10.05 kcal/mol. However, the highest difference of residual amino acids interaction with testosterone and similar interaction with bicalutamide was provided by 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, with five different amino acids with testosterone and nine similar amino acids with bicalutamide, respectively. Interestingly, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone has similar hydrogen bond with the key residue amino acids of AR (705-Asn and 711-Gln) which indicates probably partial agonist activity while mangostinone has the highest amount of hydrogen bond in the absence of hydrogen bond towards key residual amino acids of AR. The results concluded that three specific derived-xanthone compounds were predicted to have activity as AR antagonists. Keywords: Prostate cancer, Androgen receptor, Mangosteen, Xanthone, Molecular docking.
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container_issue	1
title_short	Molecular Docking Study of Mangosteen (Garcinia mangostana L.) Xanthone-Derived Isolates as Anti Androgen
url	https://doi.org/10.14499/indonesianjcanchemoprev12iss1pp11-20 https://doaj.org/article/4b173e755d5a47c3b31a5d1f233c136f https://ijcc.chemoprev.org/index.php/ijcc/article/view/353 https://doaj.org/toc/2088-0197 https://doaj.org/toc/2355-8989
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author2	Ersa Fadhilah Nurfianti Silvia Annisa Atusholihah Randy Rassi Prayoga Sandra Megantara Muchtaridi Muchtaridi
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up_date	2024-07-03T19:02:09.207Z
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