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Unveiling structura...
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Abad, NadeemaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches
- Artikel/kapitelEngelska2024
Förlag, utgivningsår, omfång ...
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Elsevier BV,2024
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-346155
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-346155URI
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https://doi.org/10.1016/j.molstruc.2024.138400DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20240506
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We introduce the synthesis and characterization of a novel purine derivative, 2-amino-6‑chloro-N,N-diphenyl-7H-purine-7-carboxamide. X-ray crystallography was utilized to elucidate its molecular and crystal structure. A comprehensive crystal packing analysis uncovered a network of diverse intermolecular interactions, including classical and unconventional hydrogen bonding. Remarkably, a unique halogen···π (C—Cl···π(ring)) interaction was identified and theoretically analyzed within a multi-approach quantum mechanics (QM) framework, revealing its lone-pair⋯π (n→π*) nature. Furthermore, insights into the electronic and chemical reactivity properties are provided by means of Conceptual Density Functional Theory (CDFT) at wB97X-D/aug-cc-pVTZ level. The compound's drug-likeness, pharmacokinetics, and toxicology profiles are assessed using ADMETlab 2.0. Finally, molecular docking simulations were conducted to evaluate its bioactivity as a potential cyclooxygenase-2 (COX-2) inhibitor. This study significantly advances our understanding of purine structure and reactivity, offering valuable insights for the development of targeted purine-based COX-2 inhibitors and anticancer therapeutics.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Buhlak, ShafeekaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
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Hajji, MelekbResearch Unit: Electrochemistry, Materials and Environment, University of Kairouan, 3100 Kairouan, Tunisia
(författare)
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Saffour, SanaaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
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Akachar, JihaneaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
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Kesgun, YunusaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
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Al-Ghulikah, HanancDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia, P.O. Box 84428
(författare)
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Hanashalshahaby, EssamaTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
(författare)
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Turkez, HasandDepartment of Medical Biology, Faculty of Medicine, Atatürk University, Erzurum, Turkiye
(författare)
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Mardinoglu, AdilKTH,Systembiologi,Science for Life Laboratory, SciLifeLab,fCentre for Host-Microbiome Interactions, Faculty of Dentistry, Oral & Craniofacial Sciences, King's College London, London, SE1 9RT, United Kingdom(Swepub:kth)u1t8kmr6
(författare)
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aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, TurkiyebResearch Unit: Electrochemistry, Materials and Environment, University of Kairouan, 3100 Kairouan, Tunisia
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Molecular Structure: Elsevier BV13110022-28601872-8014
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Abad, Nadeem
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Buhlak, Shafeek
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Hajji, Melek
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Saffour, Sana
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Akachar, Jihane
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Kesgun, Yunus
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visa fler...
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Al-Ghulikah, Han ...
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Hanashalshahaby, ...
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Turkez, Hasan
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Mardinoglu, Adil
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