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Unveiling structura...
Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches
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- Abad, Nadeem (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Buhlak, Shafeek (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Hajji, Melek (author)
- bResearch Unit: Electrochemistry, Materials and Environment, University of Kairouan, 3100 Kairouan, Tunisia
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- Saffour, Sana (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Akachar, Jihane (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Kesgun, Yunus (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Al-Ghulikah, Hanan (author)
- cDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia, P.O. Box 84428
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- Hanashalshahaby, Essam (author)
- aTrustlife Labs, Drug Research & Development Center, 34774 Istanbul, Turkiye
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- Turkez, Hasan (author)
- dDepartment of Medical Biology, Faculty of Medicine, Atatürk University, Erzurum, Turkiye
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- Mardinoglu, Adil (author)
- KTH,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
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(creator_code:org_t)
- Elsevier BV, 2024
- 2024
- English.
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In: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014. ; 1311
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)
Keyword
- Admet
- Cox-2 inhibition
- Crystallographic analysis
- Density functional theory
- Noncovalent interactions
- Purines
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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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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show more...
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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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- About the subject
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- MEDICAL AND HEALTH SCIENCES
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MEDICAL AND HEAL ...
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and Basic Medicine
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and Pharmaceutical S ...
- Articles in the publication
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Journal of Molec ...
- By the university
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Royal Institute of Technology