สืบค้นงานวิจัย
Rational design of novel sirtuin 1 activators via structure-activity insights from application of QSAR modeling
Pratiwi R. - ไม่ระบุหน่วยงาน
ชื่อเรื่อง (EN): Rational design of novel sirtuin 1 activators via structure-activity insights from application of QSAR modeling
ผู้แต่ง / หัวหน้าโครงการ (EN): Pratiwi R.
บทคัดย่อ (EN): Sirtuin 1 (SIRT1) enzyme regulates major cell activities, and its activation offers lucrative therapeutic potentials for aging diseases including Alzheimer’s disease (AD). Regarding the global aging society, continual attention has been given to various chemical scaffolds as a source for the discovery of novel SIRT1 activators since the discovery of the pioneer activator, resveratrol. Understanding structure-activity relationship (SAR) is essential for screening, designing as well as improving the properties of drugs. In this study, an in silico approach based on quantitative structure-activity relationship (QSAR) modeling, was employed for understanding the SAR of currently available SIRT1 fused-aromatic activators (i.e., imidazothiazole, oxazolopyridine, and azabenzimidazole analogs). Three QSAR models constructed using multiple linear regression (MLR) provided good predictive performance (R2 LOOCV = 0.729-0.863 and RMSELOOCV = 0.165-0.325). An additional novel set of 181 structurally modified compounds were rationally designed according to key descriptors deduced from the QSAR findings and their SIRT1 activities were predicted using the constructed models. In overview, the study provides insightful SAR findings of currently available SIRT1 activators that would be useful for guiding the rational design, screening, and development of further potent SIRT1 activators for managing age-related clinical conditions. A series of promising compounds as well as important scaffolds and molecular properties for potent SIRT1 activator were highlighted. This study demonstrated the efficacious role of QSAR-driven structural modification for the rational design of novel leads. © 2019, Leibniz Research Centre for Working Environment and Human Factors. All rights reserved.
บทคัดย่อ: ไม่พบข้อมูลจากหน่วยงานต้นทาง
ภาษา (EN): en
เอกสารแนบ (EN): https://www.scopus.com/inward/record.uri?eid=2-s2.0-85066092980&doi=10.17179%2fexcli2019-1274&partnerID=40&md5=3bdda23e3615f9c4b7c01e6ff292668d
เผยแพร่โดย (EN): มหาวิทยาลัยมหิดล
คำสำคัญ (EN): Structural modification
เจ้าของลิขสิทธิ์ (EN): มหาวิทยาลัยมหิดล
หากไม่พบเอกสารฉบับเต็ม (Full Text) โปรดติดต่อหน่วยงานเจ้าของข้อมูล

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Pratiwi R.. "Rational design of novel sirtuin 1 activators via structure-activity insights from application of QSAR modeling". ไม่ระบุหน่วยงาน. ม.ป.ป.

Pratiwi R.. "Rational design of novel sirtuin 1 activators via structure-activity insights from application of QSAR modeling". ไม่ระบุหน่วยงาน. ม.ป.ป.. Print.



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Rational design of novel sirtuin 1 activators via structure-activity insights from application of QSAR modeling
Pratiwi R.
มหาวิทยาลัยมหิดล
ไม่ระบุวันที่เผยแพร่
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