สืบค้นงานวิจัย
Probing the origins of aromatase inhibitory activity of disubstituted coumarins via qsar and molecular docking
Worachartcheewan A. - ไม่ระบุหน่วยงาน
ชื่อเรื่อง (EN): Probing the origins of aromatase inhibitory activity of disubstituted coumarins via qsar and molecular docking
ผู้แต่ง / หัวหน้าโครงการ (EN): Worachartcheewan A.
บทคัดย่อ (EN): This study investigated the quantitative structure-activity relationship (QSAR) of imidazole derivatives of 4,7-disubstituted coumarins as inhibitors of aromatase, a potential therapeutic protein target for the treatment of breast cancer. Herein, a series of 3,7-and 4,7-disubstituted coumarin derivatives (1-34) with R1and R2substituents bearing aromatase inhibitory activity were modeled as a function of molecular and quantum chemical descriptors derived from low-energy conformer geometrically optimized at B3LYP/6-31G(d) level of theory. Insights on origins of aromatase inhibitory activity was afforded by the computed set of 7 descriptors comprising of F10[N-O], Inflammat-50, Psychotic-80, H-047, BELe1, B10[C-O] and MAXDP. Such significant descriptors were used for QSAR model construction and results indicated that model 4 afforded the best statistical performance. Good predictive performance were achieved as verified from the internal (comprising the training and the leave-one-out cross-validation (LOO-CV) sets) and external sets affording the following statistical parameters: R2 Tr= 0.9576 and RMSETr= 0.0958 for the training set; Q2 CV= 0.9239 and RMSECV= 0.1304 for the LOO-CV set as well as Q2 Ext= 0.7268 and RMSEExt= 0.2927 for the external set. Significant descriptors showed correlation with functional substituents, particularly, R1 in governing high potency as aromatase inhibitor. Molecular docking calculations suggest that key residues interacting with the coumarins were predominantly lipophilic or non-polar while a few were polar and positively-charged. Findings illuminated herein serve as the impetus that can be used to rationally guide the design of new aromatase inhibitors. © 2014, EXCLI Journal. All rights Reserved.
บทคัดย่อ: ไม่พบข้อมูลจากหน่วยงานต้นทาง
ภาษา (EN): en
เอกสารแนบ (EN): https://www.scopus.com/inward/record.uri?eid=2-s2.0-84919614873&partnerID=40&md5=9b09d8620bc458f579257f3d557f1872
เผยแพร่โดย (EN): มหาวิทยาลัยมหิดล
คำสำคัญ (EN): validation study
เจ้าของลิขสิทธิ์ (EN): มหาวิทยาลัยมหิดล
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Worachartcheewan A.. "Probing the origins of aromatase inhibitory activity of disubstituted coumarins via qsar and molecular docking". ไม่ระบุหน่วยงาน. ม.ป.ป.

Worachartcheewan A.. "Probing the origins of aromatase inhibitory activity of disubstituted coumarins via qsar and molecular docking". ไม่ระบุหน่วยงาน. ม.ป.ป.. Print.



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Probing the origins of aromatase inhibitory activity of disubstituted coumarins via qsar and molecular docking
Worachartcheewan A.
มหาวิทยาลัยมหิดล
ไม่ระบุวันที่เผยแพร่
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