สืบค้นงานวิจัย
Exploring the chemical space of influenza neuraminidase inhibitors
Anuwongcharoen N. - ไม่ระบุหน่วยงาน
ชื่อเรื่อง (EN): Exploring the chemical space of influenza neuraminidase inhibitors
ผู้แต่ง / หัวหน้าโครงการ (EN): Anuwongcharoen N.
บทคัดย่อ (EN): The fight against the emergence of mutant influenza strains has led to the screening of an increasing number of compounds for inhibitory activity against influenza neuraminidase. This study explores the chemical space of neuraminidase inhibitors (NAIs), which provides an opportunity to obtain further molecular insights regarding the underlying basis of their bioactivity. In particular, a large set of 347 and 175 NAIs against influenza A and B, respectively, was compiled from the literature. Molecular and quantum chemical descriptors were obtained from low-energy conformational structures geometrically optimized at the PM6 level. The bioactivities of NAIs were classified as active or inactive according to their half maximum inhibitory concentration (IC50) value in which IC50 < 1 μM and ≥ 10 μM were defined as active and inactive compounds, respectively. Interpretable decision rules were derived from a quantitative structure-activity relationship (QSAR) model established using a set of substructure descriptors via decision tree analysis. Univariate analysis, feature importance analysis from decision tree modeling and molecular scaffold analysis were performed on both data sets for discriminating important structural features amongst active and inactive NAIs. Good predictive performance was achieved as deduced from accuracy and Matthews correlation coefficient values in excess of 81% and 0.58, respectively, for both influenza A and B NAIs. Furthermore, molecular docking was employed to investigate the binding modes and their moiety preferences of active NAIs against both influenza A and B neuraminidases. Moreover, novel NAIs with robust binding fitness towards influenzaA and B neuraminidase were generated via combinatorial library enumeration and their binding fitness was on par or better than FDA-approved drugs. The results from this study are anticipated to be beneficial for guiding the rational drug design of novel NAIs for treating influenza infections. © 2016 Anuwongcharoen et al.
บทคัดย่อ: ไม่พบข้อมูลจากหน่วยงานต้นทาง
ภาษา (EN): en
เอกสารแนบ (EN): https://www.scopus.com/inward/record.uri?eid=2-s2.0-84966312406&doi=10.7717%2fpeerj.1958&partnerID=40&md5=ec2c2b8e15e00b2f00dc7541c7e889bf
เผยแพร่โดย (EN): มหาวิทยาลัยมหิดล
คำสำคัญ (EN): scoring system
เจ้าของลิขสิทธิ์ (EN): มหาวิทยาลัยมหิดล
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Anuwongcharoen N.. "Exploring the chemical space of influenza neuraminidase inhibitors". ไม่ระบุหน่วยงาน. ม.ป.ป.

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Exploring the chemical space of influenza neuraminidase inhibitors
Anuwongcharoen N.
มหาวิทยาลัยมหิดล
ไม่ระบุวันที่เผยแพร่
Neuraminidase activity and resistance of 2009 pandemic H1N1 influenza virus to antiviral activity in bronchoalveolar fluid Role of autophagy in triacylglycerol biosynthesis in Chlamydomonas reinhardtii revealed by chemical inducer and inhibitors Influenza neuraminidase subtype N1: Immunobiological properties and functional assays for specific antibody response The spatial temporal of influenza disease in clustering analysis to identify spread pattern in Thailand Epidemiological, clinical and virological characteristics of influenza B virus from patients at the hospital tertiary care units in Bangkok during 2011-2014 ผลกระทบ จากการเปลี่ยนแปลงพันธุกรรมของเชื้อไข้หวัดใหญ่ชนิด A (H3N2) ในปี 2560 The impact of the influenza A(H3N2) genetic drift in 2017 Microparticle and anti-influenza activity in human respiratory secretion Poultry farm vulnerability and risk of avian influenza re-emergence in Thailand Viral etiologies of influenza-like illness and severe acute respiratory infections in Thailand Simulation modeling of influenza transmission through backyard pig trade networks in a wildlife/livestock interface area
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