Inhibitory potential and drug-likeness of α-selinene from Syzygium aqueum, against Aromatase P450 P in breast carcinoma of Postmenopausal women: in silico study

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dc.contributor.authorAlakanse, Oluwaseun Suleiman
dc.contributor.authorSulaiman, Faoziyat Adenike
dc.contributor.authorArannilewa, Abiodun Julius
dc.contributor.authorAnjorin, Funmilola Favour
dc.contributor.authorMalachi, Oluwaseyi Israel
dc.contributor.authorAyo, Ibukunoluwa Ebunolorun
dc.contributor.authorOladejo, Afees Adebayo
dc.contributor.authorOluwole, Olutekunbi Akinwumi
dc.contributor.authorOlanrewaju, Opaleye Oyetola
dc.contributor.authorOkeme, Usman
dc.contributor.authorGeorge, Ambrose Oche
dc.contributor.authorAcho, Marvellous Amarachi
dc.contributor.authorOluwaseun, Oluwatosin Taofeek
dc.contributor.authorOlufemi, Samuel Araoyinbo
dc.contributor.authorAyobamidele, Abass Bakare
dc.contributor.authorTolulope, Oluwafemi Bolarinwa
dc.date.accessioned2020-01-30T11:04:31Z
dc.date.available2020-01-30T11:04:31Z
dc.date.issued2018
dc.descriptionDocking studies and ADMET evaluation of α-selinene with aromatase p450 showed that the ligand is a drug-gable molecule which plays critical role in the antagonism of aromatase p450, hence should be consider as a potential agent in breast cancer therapyen_US
dc.description.abstractBreast cancer is the most diagnosed and prevalent cancer in women both in developed and developing countries, this constitutes a threat to the society and world economic stability. In situ carcinoma and invasive carcinoma are the broad rubric of breast cancer. In established breast carcinoma, about 80% depends on the gird of estrogen hormone for growth. Hence, the down-regulation of aromatase activities has been one of the strategies used in the treatment of breast-related carcinomas. This study explores Syzygium aqueum for the best drug-gable compound via computation tools. Seventy-one compounds were obtained from Syzygium aqueum plant which was retrieved from works of literature and were docked into the active site of aromatase p450 for their antagonistic effects. Α-selinene, the lead compound with the binding energy of -8.5 kcal/mol was obtained using PyRx, autodock vina tools used in the molecular docking to obtain the docking scores. To ensure and validate that the right target was used, the FASTA sequence of the crystalline structure of aromatase p450 was blast on the chembl database. Spearman rank correlation coefficient graph was plotted on graphpad prism 6 to obtain a strong correlation (R²) value of 0.77 between the dockings results of the CHEMBL’S compounds and their corresponding experimentally generated IC50 results. These results explain why α-selinene should be considered a potential antagonist of aromatase p450 in postmenopausal women suffering from breast carcinomas.en_US
dc.identifier.citationOluwaseun Suleiman Alakanse, Faoziyat Adenike Sulaiman, Abiodun Julius Arannilewa, Funmilola Favour Anjorin, Oluwaseyi Israel Malachi, Ibukunoluwa Ebunolorun Ayo, Afees Adebayo Oladejo, Olutekunbi Akinwumi Oluwole, Opaleye Oyetola Olanrewaju, Usman Okeme, Ambrose Oche George, Acho Marvellous Amarachi, Oluwaseun Oluwatosin Taofeek, Olufemi Samuel Araoyinbo, Ayobamidele Abass Bakare and Tolulupe Oluwafemi Bolarinwa. (2019). Inhibitory potential and drug-likeness of α-selinene from Syzygium aqueum, against Aromatase P450 P in breast carcinoma of Postmenopausal women: in silico study. In regards to Aromatase. (aLAKANSE PUBLISHED)en_US
dc.identifier.urihttp://hdl.handle.net/123456789/3602
dc.language.isoen_USen_US
dc.publisheraLAKANSE PUBLISHEDen_US
dc.subjectAromatase p450en_US
dc.subjectAndrogensen_US
dc.subjectEstrogensen_US
dc.subjectα-Selineneen_US
dc.subjectNADPH cytochrome p450 reductaseen_US
dc.subjectBreast canceren_US
dc.subjectCYP19A1 geneen_US
dc.titleInhibitory potential and drug-likeness of α-selinene from Syzygium aqueum, against Aromatase P450 P in breast carcinoma of Postmenopausal women: in silico studyen_US
dc.typeArticleen_US

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