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Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule
المؤلفون المشاركون
Lima, Emerson S.
Costa, Renyer Alves
Oliveira, Kelson Mota Teixeira de
Junior, Earle Silva A.
Bezerra, Jaqueline de A.
Mar, Josiana Moreira
Pinheiro, Maria Lucia B.
Mendonça, Diego V. C.
Lopes, Guilherme Braule P.
Branches, Adjane Dalvana S.
المصدر
العدد
المجلد 2019، العدد 2019 (31 ديسمبر/كانون الأول 2019)، ص ص. 1-14، 14ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2019-01-13
دولة النشر
مصر
عدد الصفحات
14
التخصصات الرئيسية
الملخص EN
4-Nerolidylcatechol (4NRC), a secondary metabolite described as a potent antioxidant that presents anti-inflammatory, antimalarial, analgesic, and cytotoxic properties, has been receiving prominence in the catechol class.
In this work, a theoretical DFT study of the vibrational, structural, and quantum properties of 4-nerolidylcatechol (4NRC) using the B3LYP/6-311G (2d,p) level is presented.
The theoretical molecular geometry data were compared with the X-ray data of a similar molecule in the associated literature and a conformational study is presented, with the aim of providing a good comprehension of the 4NRC structural arrangement and stability.
Also, HOMO-LUMO energy gap and natural bond orbitals (NBOs) were performed and discussed.
The calculated UV spectrum showed similarity to the experimentally obtained data, with transitions assigned.
The comparative IR studies revealed that intermolecular hydrogen bonds that stabilize dimeric forms are plausible and also allowed the assignment of several characteristic vibrations.
Molecular docking calculations with DNA topoisomerase I-DNA complex (TOPO-I), glyceraldehyde 3-phospate dehydrogenase (GAPDH), and Plasmodium falciparum lactate dehydrogenase (PfLDH) showed binding free energies of −6.3, −6.5, and −7.6 kcal/mol, respectively, which indicates that 4NRC is a good competitive inhibitor for these enzymes.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Costa, Renyer Alves& Junior, Earle Silva A.& Bezerra, Jaqueline de A.& Mar, Josiana Moreira& Lima, Emerson S.& Pinheiro, Maria Lucia B.…[et al.]. 2019. Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule. Journal of Chemistry،Vol. 2019, no. 2019, pp.1-14.
https://search.emarefa.net/detail/BIM-1172109
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Costa, Renyer Alves…[et al.]. Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule. Journal of Chemistry No. 2019 (2019), pp.1-14.
https://search.emarefa.net/detail/BIM-1172109
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Costa, Renyer Alves& Junior, Earle Silva A.& Bezerra, Jaqueline de A.& Mar, Josiana Moreira& Lima, Emerson S.& Pinheiro, Maria Lucia B.…[et al.]. Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule. Journal of Chemistry. 2019. Vol. 2019, no. 2019, pp.1-14.
https://search.emarefa.net/detail/BIM-1172109
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1172109
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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